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

• ChemBase ID: 24227
• Molecular Formular: C30H44Cl2N4O4
• Molecular Mass: 595.60076
• Monoisotopic Mass: 594.27396127
• SMILES: C(c1c(cccc1)Cl)(N1CCCCCC1)CN.C(=O)(O)C(=O)O.C(c1c(cccc1)Cl)(N1CCCCCC1)CN
• Canonical SMILES: OC(=O)C(=O)O.NCC(c1ccccc1Cl)N1CCCCCC1.NCC(c1ccccc1Cl)N1CCCCCC1
• InChI: InChI=1S/2C14H21ClN2.C2H2O4/c2*15-13-8-4-3-7-12(13)14(11-16)17-9-5-1-2-6-10-17;3-1(4)2(5)6/h2*3-4,7-8,14H,1-2,5-6,9-11,16H2;(H,3,4)(H,5,6)
• InChIKey: NNGWOTMKXWDZDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997705
• PubChem SID: 160987534
• PubChem CID: 46736022

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: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false