4-(azepan-1-yl)butan-2-amine

• ChemBase ID: 30812
• Molecular Formular: C10H22N2
• Molecular Mass: 170.29508
• Monoisotopic Mass: 170.17829871
• SMILES: N1(CCC(N)C)CCCCCC1
• Canonical SMILES: CC(CCN1CCCCCC1)N
• InChI: InChI=1S/C10H22N2/c1-10(11)6-9-12-7-4-2-3-5-8-12/h10H,2-9,11H2,1H3
• InChIKey: YHGWYQDNQLHADE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azepan-1-yl)butan-2-amine
• IUPAC Traditional name: 4-(azepan-1-yl)butan-2-amine
• Synonyms: 3-Azepan-1-yl-1-methyl-propylamine

Database IDs

• MDL Number: MFCD07643232
• PubChem SID: 160994119
• PubChem CID: 6484166

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.883717
• LogD (pH = 7.4): -2.9790425
• Log P: 1.1646552
• Molar Refractivity: 53.9651 cm^3
• Polarizability: 21.50448 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false