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

• ChemBase ID: 48517
• Molecular Formular: C11H17N3
• Molecular Mass: 191.27278
• Monoisotopic Mass: 191.14224756
• SMILES: c1(N2CCCCCC2)ncccc1N
• Canonical SMILES: Nc1cccnc1N1CCCCCC1
• InChI: InChI=1S/C11H17N3/c12-10-6-5-7-13-11(10)14-8-3-1-2-4-9-14/h5-7H,1-4,8-9,12H2
• InChIKey: DLQKPQFEDNKZME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)pyridin-3-amine
• IUPAC Traditional name: 2-(azepan-1-yl)pyridin-3-amine
• Synonyms: 2-(1-Azepanyl)-3-pyridinamine

Database IDs

• MDL Number: MFCD08700177
• PubChem SID: 162053280
• PubChem CID: 16773399

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7133003
• LogD (pH = 7.4): 1.7822716
• Log P: 1.9240836
• Molar Refractivity: 60.0866 cm^3
• Polarizability: 22.031488 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false