3614540 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 30 31 32 33 34 35 36 37 38 7 7 6 6 6 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 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 3 4 7 8 9 29 5 19 20 6 17 18 6 22 23 21 24 8 25 26 27 28 10 30 31 11 12 13 32 14 33 15 16 15 34 35 36 37 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 5.4641 4.5981 6.2731 4.6551 5.9641 4.9641 5.4641 4.5981 3.732 3.732 2.866 4.5981 2.866 4.5981 3.732 2 4.0887 4.3451 6.5831 6.8395 5.0289 6.5706 5.8993 4.3576 5.6762 6.0747 4.386 3.9875 5.135 3.52 3.1215 2.3291 5.135 5.135 3.732 1.69 1.4631 2.31 2.2306 -0.2694 2.8184 2.8184 3.7694 3.7694 1.2306 0.7306 -0.7694 -1.7694 -2.2694 -2.2694 -3.2694 -3.2694 -3.7694 -3.7694 3.0705 2.2814 2.2814 3.0705 4.386 3.8983 4.386 3.8983 0.648 1.3382 1.3132 0.6229 -0.5794 -0.1868 -0.8771 -1.9594 -1.9594 -3.5794 -4.3894 -3.2325 -4.0794 -4.3064 8 8 8 8 8 8 10 10 11 12 13 14 11 12 13 14 15 15 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 187 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0730000000000000000000000000000000160000000300000000000000000010000001C00100000000C00C11804320083C000008002204200008200002000000888800804880860228091119420086090008888071080400E00000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 N-(m-tolylmethyl)-2-pyrrolidin-1-yl-ethanamine IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 N-[(3-methylphenyl)methyl]-2-(1-pyrrolidinyl)ethanamine IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 N-[(3-methylphenyl)methyl]-2-pyrrolidin-1-ylethanamine IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 N-[(3-methylphenyl)methyl]-2-pyrrolidin-1-yl-ethanamine IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (3-methylbenzyl)-(2-pyrrolidinoethyl)amine InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C14H22N2/c1-13-5-4-6-14(11-13)12-15-7-10-16-8-2-3-9-16/h4-6,11,15H,2-3,7-10,12H2,1H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 UGNVOEOLXRDBEE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 218.178299 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C14H22N2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 218.33788 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=CC(=CC=C1)CNCCN2CCCC2 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=CC(=CC=C1)CNCCN2CCCC2 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 15.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 218.178299 16 0 0 0 0 0 0 0 1 1