(2-chloroethyl)(1-phenylethyl)amine hydrochloride

• ChemBase ID: 82130
• Molecular Formular: C10H15Cl2N
• Molecular Mass: 220.1388
• Monoisotopic Mass: 219.05815485
• SMILES: N(CCCl)C(c1ccccc1)C.Cl
• Canonical SMILES: ClCCNC(c1ccccc1)C.Cl
• InChI: InChI=1S/C10H14ClN.ClH/c1-9(12-8-7-11)10-5-3-2-4-6-10;/h2-6,9,12H,7-8H2,1H3;1H
• InChIKey: WZRCVXBCXASHDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloroethyl)(1-phenylethyl)amine hydrochloride
• IUPAC Traditional name: (2-chloroethyl)(1-phenylethyl)amine hydrochloride
• Synonyms: 2-Chloroethyl-1-(phenylethyl)ammonium chloride; 2-Chloro-N-(1-phenylethyl)ethylamine hydrochloride

Database IDs

• MDL Number: MFCD08060543
• PubChem SID: 162069249
• PubChem CID: 9877842

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.3116683
• LogD (pH = 7.4): 1.2880795
• Log P: 2.6126595
• Molar Refractivity: 53.0681 cm^3
• Polarizability: 21.03755 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful