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

• ChemBase ID: 16946
• Molecular Formular: C14H22N2
• Molecular Mass: 218.33788
• Monoisotopic Mass: 218.17829871
• SMILES: C(N1CCCCCC1)(c1ccccc1)CN
• Canonical SMILES: NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C14H22N2/c15-12-14(13-8-4-3-5-9-13)16-10-6-1-2-7-11-16/h3-5,8-9,14H,1-2,6-7,10-12,15H2
• InChIKey: NRZLUHQRMXSAGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)-2-phenylethan-1-amine
• IUPAC Traditional name: 2-(azepan-1-yl)-2-phenylethanamine
• Synonyms: (2-azepan-1-yl-2-phenylethyl)amine; 2-Azepan-1-yl-2-phenyl-ethylamine

Database IDs

• CAS Number: 876710-61-1
• MDL Number: MFCD07186361
• PubChem SID: 160980253
• PubChem CID: 3157465

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2031729
• LogD (pH = 7.4): -0.0021169558
• Log P: 2.4723606
• Molar Refractivity: 68.9637 cm^3
• Polarizability: 27.446627 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false