1.0 2016-09-30 22:45:53 UTC 2020-05-11 19:29:58 UTC BMDB0001432 BMDB01432 Agmatine (4-Aminobutyl) guanidine (4-Aminobutyl)guanidine N-(4-Aminobutyl)guanidine (4-Aminobutyl)-guanidine 1-(4-Aminobutyl)guanidine 1-Amino-4-guanidinobutane 1-Amino-4-guanidobutane 4-Guanidino-1-butanamine Agmatinium Argmatine N-(Aminoiminomethyl)-1,4-butanediamine N-4-Aminobutylguanidine 1 Amino 4 guanidinobutane 4-(Aminobutyl)guanidine C5H14N4 130.1915 130.121846468 N-(4-aminobutyl)guanidine agmatine 306-60-5 NCCCCNC(N)=N InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9) QYPPJABKJHAVHS-UHFFFAOYSA-N belongs to the class of organic compounds known as guanidines. Guanidines are compounds containing a guanidine moiety, with the general structure (R1R2N)(R3R4N)C=N-R5. Organic compounds Organic nitrogen compounds Organonitrogen compounds Guanidines Guanidines Carboximidamides Hydrocarbon derivatives Imines Monoalkylamines Organopnictogen compounds Aliphatic acyclic compound Amine Carboximidamide Guanidine Hydrocarbon derivative Imine Organopnictogen compound Primary aliphatic amine Primary amine Aliphatic acyclic compounds Amines guanidines primary amino compound Solid logp -1.01 ALOGPS logs -1.56 ALOGPS logp -1.2 ChemAxon pka_strongest_basic 12.61 ChemAxon iupac N-(4-aminobutyl)guanidine ChemAxon average_mass 130.1915 ChemAxon mono_mass 130.121846468 ChemAxon smiles NCCCCNC(N)=N ChemAxon formula C5H14N4 ChemAxon inchi InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9) ChemAxon inchikey QYPPJABKJHAVHS-UHFFFAOYSA-N ChemAxon polar_surface_area 87.92 ChemAxon refractivity 48.09 ChemAxon polarizability 15.01 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 4 ChemAxon donor_count 4 ChemAxon physiological_charge 2 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::NmrTwoD 1072 Specdb::NmrTwoD 1647 Specdb::CMs 751 Specdb::CMs 752 Specdb::CMs 1399 Specdb::CMs 5906 Specdb::CMs 31334 Specdb::CMs 31686 Specdb::CMs 148603 Specdb::MsIr 1273 Specdb::MsIr 1274 Specdb::MsIr 1275 Specdb::MsMs 1577 Specdb::MsMs 1578 Specdb::MsMs 1579 Specdb::MsMs 5313 Specdb::MsMs 5314 Specdb::MsMs 5315 Specdb::MsMs 5316 Specdb::MsMs 5317 Specdb::MsMs 5320 Specdb::MsMs 5321 Specdb::MsMs 21335 Specdb::MsMs 21336 Specdb::MsMs 21337 Specdb::MsMs 22886 Specdb::MsMs 22887 Specdb::MsMs 22888 Specdb::MsMs 441451 Specdb::MsMs 445666 Specdb::MsMs 445667 Specdb::MsMs 445668 Specdb::MsMs 445669 Specdb::MsMs 445670 Specdb::MsMs 447959 Specdb::MsMs 448128 Specdb::MsMs 451914 Specdb::NmrOneD 1706 Specdb::NmrOneD 9322 Specdb::NmrOneD 9323 Specdb::NmrOneD 9324 Specdb::NmrOneD 9325 Specdb::NmrOneD 9326 Specdb::NmrOneD 9327 Specdb::NmrOneD 9328 Specdb::NmrOneD 9329 Specdb::NmrOneD 9330 Specdb::NmrOneD 9331 Specdb::NmrOneD 9332 Specdb::NmrOneD 9333 Specdb::NmrOneD 9334 Specdb::NmrOneD 9335 Specdb::NmrOneD 9336 Specdb::NmrOneD 9337 Specdb::NmrOneD 9338 Specdb::NmrOneD 9339 Specdb::NmrOneD 9340 Specdb::NmrOneD 9341 Specdb::NmrOneD 166611 Brain Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 C00179 DB08838 FDB008310 199 194 17431 C00001400 AGMATHINE Agmatine 34153 3523