541869 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 29 7 6 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 1 1 2 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 12 3 25 26 3 4 13 14 8 15 5 7 6 9 10 12 11 16 17 18 19 20 21 22 11 23 24 27 28 29 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 3 1 2 8 15 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 29 4.5981 3.732 4.5981 3.732 2.866 2.866 4.5981 5.4641 2 3.732 4.5981 2 3.52 3.1215 5.135 5.135 5.1541 6.001 5.7741 2.31 1.4631 1.69 3.732 5.135 5.135 4.0611 1.69 1.4631 2.31 2.095 0.595 1.095 -0.405 -0.905 -1.905 -0.905 0.595 -0.405 -2.405 -1.905 -2.405 1.1776 0.4873 1.405 -0.595 0.0581 0.285 1.1319 0.1319 -0.095 -0.9419 -3.025 -2.215 2.405 2.405 -1.8681 -2.715 -2.9419 3 8 8 8 8 8 8 3 4 4 5 6 7 10 1 5 7 6 10 11 11 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 133 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0720000000000000000000000000000000000000000300000000000000000010000001C00100000000C28C118043200804000008002204200000200002000000888800000880820228091118020002090000888071080C00E80000200001000000000040000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,3-dimethylphenyl)propan-2-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,3-dimethylphenyl)-2-propanamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,3-dimethylphenyl)propan-2-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,3-dimethylphenyl)propan-2-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,3-dimethylphenyl)propan-2-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-(2,3-dimethylphenyl)-1-methyl-ethyl]amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H17N/c1-8-5-4-6-11(10(8)3)7-9(2)12/h4-6,9H,7,12H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HOBBTQMIPDOWRL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 163.136099547 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H17N Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 163.26 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(=CC=C1)CC(C)N)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(=CC=C1)CC(C)N)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 26 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 163.136099547 12 1 0 1 0 0 0 0 1 -1