2-[2-(4-chlorophenyl)ethyl]aniline hydrochloride

• ChemBase ID: 15908
• Molecular Formular: C14H15Cl2N
• Molecular Mass: 268.1816
• Monoisotopic Mass: 267.05815485
• SMILES: c1ccc(c(c1)CCc1ccc(cc1)Cl)N.Cl
• Canonical SMILES: Clc1ccc(cc1)CCc1ccccc1N.Cl
• InChI: InChI=1S/C14H14ClN.ClH/c15-13-9-6-11(7-10-13)5-8-12-3-1-2-4-14(12)16;/h1-4,6-7,9-10H,5,8,16H2;1H
• InChIKey: UUJYPMRKNVTQAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-chlorophenyl)ethyl]aniline hydrochloride
• IUPAC Traditional name: 2-[2-(4-chlorophenyl)ethyl]aniline hydrochloride
• Synonyms: {2-[2-(4-Chlorophenyl)ethyl]phenyl}amine hydrochloride

Database IDs

• CAS Number: 1185098-89-8
• MDL Number: MFCD06800438
• PubChem SID: 160979215
• PubChem CID: 45075123

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.271828
• LogD (pH = 7.4): 4.2845626
• Log P: 4.284727
• Molar Refractivity: 69.9014 cm^3
• Polarizability: 26.463142 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false