3-(azepan-1-yl)-2,2-dimethylpropan-1-amine

• ChemBase ID: 77191
• Molecular Formular: C11H24N2
• Molecular Mass: 184.32166
• Monoisotopic Mass: 184.19394878
• SMILES: N1(CCCCCC1)CC(CN)(C)C
• Canonical SMILES: NCC(CN1CCCCCC1)(C)C
• InChI: InChI=1S/C11H24N2/c1-11(2,9-12)10-13-7-5-3-4-6-8-13/h3-10,12H2,1-2H3
• InChIKey: SUDFIJJDSKVMSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepan-1-yl)-2,2-dimethylpropan-1-amine
• IUPAC Traditional name: 3-(azepan-1-yl)-2,2-dimethylpropan-1-amine
• Synonyms: 3-(1-azepanyl)-2,2-dimethylpropylamine; 3-(Azepan-1-yl)-2,2-dimethylpropylamine; 3-Azepan-1-yl-2,2-dimethyl-propylamine

Database IDs

• CAS Number: 845885-85-0
• MDL Number: MFCD06200874
• PubChem SID: 162042065
• PubChem CID: 2794705

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.1192994
• LogD (pH = 7.4): -2.092907
• Log P: 1.7197553
• Molar Refractivity: 58.3056 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

• Partition Coefficient: 1.87

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%