4-(azepan-2-yl)-N,N-dimethylaniline

• ChemBase ID: 19436
• Molecular Formular: C14H22N2
• Molecular Mass: 218.33788
• Monoisotopic Mass: 218.17829871
• SMILES: N1C(c2ccc(N(C)C)cc2)CCCCC1
• Canonical SMILES: CN(c1ccc(cc1)C1CCCCCN1)C
• InChI: InChI=1S/C14H22N2/c1-16(2)13-9-7-12(8-10-13)14-6-4-3-5-11-15-14/h7-10,14-15H,3-6,11H2,1-2H3
• InChIKey: BMOCNWFSKKENGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azepan-2-yl)-N,N-dimethylaniline
• IUPAC Traditional name: 4-(azepan-2-yl)-N,N-dimethylaniline
• Synonyms: 4-(2-Azepanyl)-N,N-dimethylaniline

Database IDs

• MDL Number: MFCD02663693
• PubChem SID: 160982743
• PubChem CID: 3989625

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2687931
• LogD (pH = 7.4): 0.36202842
• Log P: 2.9943404
• Molar Refractivity: 70.1478 cm^3
• Polarizability: 27.040148 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false