[3-(azepan-1-ylmethyl)phenyl]methanamine

• ChemBase ID: 30825
• Molecular Formular: C14H22N2
• Molecular Mass: 218.33788
• Monoisotopic Mass: 218.17829871
• SMILES: N1(Cc2cc(CN)ccc2)CCCCCC1
• Canonical SMILES: NCc1cccc(c1)CN1CCCCCC1
• InChI: InChI=1S/C14H22N2/c15-11-13-6-5-7-14(10-13)12-16-8-3-1-2-4-9-16/h5-7,10H,1-4,8-9,11-12,15H2
• InChIKey: SUTMDIQABALFGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(azepan-1-ylmethyl)phenyl]methanamine
• IUPAC Traditional name: [3-(azepan-1-ylmethyl)phenyl]methanamine
• Synonyms: [3-(azepan-1-ylmethyl)phenyl]methanamine; 3-Azepan-1-ylmethyl-benzylamine

Database IDs

• MDL Number: MFCD07801132
• PubChem SID: 160994132
• PubChem CID: 6484185

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.8962452
• LogD (pH = 7.4): -1.4847862
• Log P: 2.3353457
• Molar Refractivity: 69.8171 cm^3
• Polarizability: 27.442194 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.68

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%