9727 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 11 11 11 10 24 4 11 18 4 5 12 13 14 15 6 7 8 16 9 17 10 19 10 20 21 22 23 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 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 2.866 3.732 2.866 3.732 2.866 2 3.732 2 3.732 2.866 4.5981 2.654 2.2554 3.9441 4.3426 1.4631 4.269 3.1951 1.4631 4.269 4.9081 5.135 4.2881 2.3291 -2.845 2.655 1.155 1.655 0.155 -0.345 -0.345 -1.345 -1.345 -1.845 3.155 1.7376 1.0473 1.0724 1.7627 -0.035 -0.035 2.965 -1.655 -1.655 2.6181 3.465 3.6919 -3.155 8 8 8 8 8 8 5 5 6 7 8 9 6 7 8 9 10 10 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 97.7 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0722000000000000000000000000000000000000000300000000000000000010000001E00100800000C04C19804320682C002008002204200000200002020000888800E088808262282911384700024D01108980790C0800E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-(methylamino)ethyl]phenol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-(methylamino)ethyl]phenol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-(methylamino)ethyl]phenol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-(methylamino)ethyl]phenol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-(methylamino)ethyl]phenol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-(methylamino)ethyl]phenol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AXVZFRBSCNEKPQ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 151.099714038 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H13NO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 151.21 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNCCC1=CC=C(C=C1)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNCCC1=CC=C(C=C1)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 32.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 151.099714038 11 0 0 0 0 0 0 0 1 -1