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

• ChemBase ID: 19283
• Molecular Formular: C16H23ClN2O4
• Molecular Mass: 342.81782
• Monoisotopic Mass: 342.13463491
• SMILES: c1(C(N2CCCCCC2)CN)c(Cl)cccc1.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.NCC(c1ccccc1Cl)N1CCCCCC1
• InChI: InChI=1S/C14H21ClN2.C2H2O4/c15-13-8-4-3-7-12(13)14(11-16)17-9-5-1-2-6-10-17;3-1(4)2(5)6/h3-4,7-8,14H,1-2,5-6,9-11,16H2;(H,3,4)(H,5,6)
• InChIKey: QOZOJRDHKFDHGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08741476
• PubChem SID: 160982590
• PubChem CID: 45075213

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8563378
• LogD (pH = 7.4): 1.3706055
• Log P: 3.0764053
• Molar Refractivity: 73.7685 cm^3
• Polarizability: 29.256697 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