2-(azepan-1-yl)-3-methylbutan-1-amine

• ChemBase ID: 254071
• Molecular Formular: C11H24N2
• Molecular Mass: 184.32166
• Monoisotopic Mass: 184.19394878
• SMILES: N1(C(C(C)C)CN)CCCCCC1
• Canonical SMILES: NCC(N1CCCCCC1)C(C)C
• InChI: InChI=1S/C11H24N2/c1-10(2)11(9-12)13-7-5-3-4-6-8-13/h10-11H,3-9,12H2,1-2H3
• InChIKey: VCIIWOCBZLOOOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)-3-methylbutan-1-amine
• IUPAC Traditional name: 2-(azepan-1-yl)-3-methylbutan-1-amine
• Synonyms: 2-azepan-1-yl-3-methylbutan-1-amine

Database IDs

• MDL Number: MFCD09259718
• PubChem SID: 164309981
• PubChem CID: 43176115

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0379114
• LogD (pH = 7.4): -1.179247
• Log P: 1.9921907
• Molar Refractivity: 58.0953 cm^3
• Polarizability: 23.35114 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.679

Product Information

• Purity: 95%