2-(azepan-1-yl)-2-methylpropan-1-amine

• ChemBase ID: 122037
• Molecular Formular: C10H22N2
• Molecular Mass: 170.29508
• Monoisotopic Mass: 170.17829871
• SMILES: N1(C(CN)(C)C)CCCCCC1
• Canonical SMILES: NCC(N1CCCCCC1)(C)C
• InChI: InChI=1S/C10H22N2/c1-10(2,9-11)12-7-5-3-4-6-8-12/h3-9,11H2,1-2H3
• InChIKey: XBFBRMREKVZFMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)-2-methylpropan-1-amine
• IUPAC Traditional name: 2-(azepan-1-yl)-2-methylpropan-1-amine
• Synonyms: 2-(azepan-1-yl)-2-methylpropan-1-amine

Database IDs

• PubChem SID: 162216390
• PubChem CID: 7536528

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6345918
• LogD (pH = 7.4): -1.6655331
• Log P: 1.3852721
• Molar Refractivity: 53.7379 cm^3
• Polarizability: 21.50448 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true