2-(3-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl}phenyl)ethan-1-amine

• ChemBase ID: 587321
• Molecular Formular: C21H29N3
• Molecular Mass: 323.47506
• Monoisotopic Mass: 323.23614794
• SMILES: N1(c2c(C)cccc2)CCN(Cc2cc(ccc2)CCN)CCC1
• Canonical SMILES: NCCc1cccc(c1)CN1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C21H29N3/c1-18-6-2-3-9-21(18)24-13-5-12-23(14-15-24)17-20-8-4-7-19(16-20)10-11-22/h2-4,6-9,16H,5,10-15,17,22H2,1H3
• InChIKey: WYFFYSQNXVHNFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl}phenyl)ethan-1-amine
• IUPAC Traditional name: 2-(3-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl}phenyl)ethanamine
• Synonyms: 2-(3-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl}phenyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6204355
• LogD (pH = 7.4): -0.36973485
• Log P: 3.6406932
• Molar Refractivity: 104.2843 cm^3
• Polarizability: 39.882374 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.28
• LOG S: -3.35
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 5