66024 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 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 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 2 3 15 5 6 12 4 13 14 7 8 16 17 18 19 20 21 9 22 10 23 11 24 11 25 26 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 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 25 26 3.732 3.732 2.866 2.866 4.5981 2.866 2 3.732 2 3.732 2.866 4.269 2.654 2.2554 4.269 4.9081 5.135 4.2881 3.176 2.3291 2.556 1.4631 4.269 1.4631 4.269 2.866 1 2 0.5 -0.5 2.5 2.5 -1 -1 -2 -2 -2.5 1.69 1.0826 0.3923 0.69 1.9631 2.81 3.0369 3.0369 2.81 1.9631 -0.69 -0.69 -2.31 -2.31 -3.12 8 8 8 8 8 8 4 4 7 8 9 10 7 8 9 10 11 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 93 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 00000371C0720000000000000000000000000000000000000000300000000000000000010000001C00100000000C28C11804320082C000008002204200008200002000000888800804880820228091118420086090008888071080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-benzylpropan-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(phenylmethyl)-2-propanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-benzylpropan-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-benzylpropan-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(phenylmethyl)propan-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzyl(isopropyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H15N/c1-9(2)11-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LYBKPDDZTNUNNM-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 149.120449483 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H15N Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 149.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)NCC1=CC=CC=C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)NCC1=CC=CC=C1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 149.120449483 11 0 0 0 0 0 0 0 1 -1