2-(azepan-1-yl)-2-(4-chlorophenyl)ethan-1-amine; oxalic acid

• ChemBase ID: 19279
• Molecular Formular: C16H23ClN2O4
• Molecular Mass: 342.81782
• Monoisotopic Mass: 342.13463491
• SMILES: N1(C(c2ccc(cc2)Cl)CN)CCCCCC1.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.NCC(c1ccc(cc1)Cl)N1CCCCCC1
• InChI: InChI=1S/C14H21ClN2.C2H2O4/c15-13-7-5-12(6-8-13)14(11-16)17-9-3-1-2-4-10-17;3-1(4)2(5)6/h5-8,14H,1-4,9-11,16H2;(H,3,4)(H,5,6)
• InChIKey: PARALKAJNNMVFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)-2-(4-chlorophenyl)ethan-1-amine; oxalic acid
• IUPAC Traditional name: 2-(azepan-1-yl)-2-(4-chlorophenyl)ethanamine; oxalic acid
• Synonyms: 2-Azepan-1-yl-2-(4-chloro-phenyl)-ethylamine 0.5 oxalate

Database IDs

• MDL Number: MFCD08741477
• PubChem SID: 160982586
• PubChem CID: 45075212

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8501221
• LogD (pH = 7.4): 1.3366672
• Log P: 3.0764053
• Molar Refractivity: 73.7685 cm^3
• Polarizability: 29.251453 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false