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

• ChemBase ID: 17930
• Molecular Formular: C10H22N2
• Molecular Mass: 170.29508
• Monoisotopic Mass: 170.17829871
• SMILES: N1(CC(C)(C)N)CCCCCC1
• Canonical SMILES: CC(CN1CCCCCC1)(N)C
• InChI: InChI=1S/C10H22N2/c1-10(2,11)9-12-7-5-3-4-6-8-12/h3-9,11H2,1-2H3
• InChIKey: IPTQCHXUONPDGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-2-methylpropan-2-amine
• IUPAC Traditional name: 1-(azepan-1-yl)-2-methylpropan-2-amine
• Synonyms: 2-Azepan-1-yl-1,1-dimethyl-ethylamine; 1-(1-azepanyl)-2-methyl-2-propanamine

Database IDs

• CAS Number: 21404-91-1
• MDL Number: MFCD07801198
• PubChem SID: 160981237
• PubChem CID: 6485704

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.853565
• LogD (pH = 7.4): -1.6357932
• 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

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false