N-(2-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}ethyl)aniline

• ChemBase ID: 401701
• Molecular Formular: C18H29N3
• Molecular Mass: 287.44296
• Monoisotopic Mass: 287.23614794
• SMILES: N12[C@@H]([C@H](CNCCNc3ccccc3)CCC1)CCCC2
• Canonical SMILES: C(CNc1ccccc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H29N3/c1-2-8-17(9-3-1)20-12-11-19-15-16-7-6-14-21-13-5-4-10-18(16)21/h1-3,8-9,16,18-20H,4-7,10-15H2/t16-,18+/m0/s1
• InChIKey: CAISHGLDTJLOKC-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}ethyl)aniline
• IUPAC Traditional name: N-(2-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}ethyl)aniline
• Synonyms: N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-N'-phenylethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0283585
• LogD (pH = 7.4): -0.63534015
• Log P: 2.5207174
• Molar Refractivity: 90.9587 cm^3
• Polarizability: 35.211002 Å^3
• Polar Surface Area: 27.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.68
• LOG S: -2.57
• Polar Surface Area: 27.3 Å^2
• Rotatable Bonds: 6