20329954 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 12 11 27 13 28 4 22 23 5 6 14 7 15 16 8 17 18 9 10 19 20 21 11 24 12 25 13 13 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 4 3 5 6 14 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 4.269 2.5369 6.8671 6.001 6.001 5.135 5.135 5.135 5.135 4.269 4.269 3.403 3.403 6.538 6.6116 6.2131 4.923 4.5244 4.515 5.135 5.755 6.8671 7.404 5.672 4.269 2.866 4.8059 2 2.595 1.595 -1.905 -1.405 -0.405 -1.905 0.095 -2.905 1.095 -0.405 1.595 0.095 1.095 -1.095 -0.5127 0.1776 -1.3224 -2.0127 -2.905 -3.525 -2.905 -2.525 -1.595 1.405 -1.025 -0.215 2.905 1.285 3 8 8 8 8 8 8 4 7 7 9 10 11 12 3 9 10 11 12 13 13 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 152 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0723000000000000000000000000000000000000000300000000000000000010000001E00100800000C2CC1980432068040020080022042000002000020200008888006888809262282911380700124D01109980790D0B10E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(2-aminobutyl)benzene-1,2-diol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(2-aminobutyl)benzene-1,2-diol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(2-aminobutyl)benzene-1,2-diol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(2-aminobutyl)benzene-1,2-diol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(2-azanylbutyl)benzene-1,2-diol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(2-aminobutyl)pyrocatechol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H15NO2/c1-2-8(11)5-7-3-4-9(12)10(13)6-7/h3-4,6,8,12-13H,2,5,11H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZVTVIPHSXNUZQH-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -0 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 181.110278721 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H15NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 181.23 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(CC1=CC(=C(C=C1)O)O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(CC1=CC(=C(C=C1)O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 66.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 181.110278721 13 1 0 1 0 0 0 0 1 -1