4-(chloromethyl)-N-ethyl-N-methylaniline hydrochloride

• ChemBase ID: 282669
• Molecular Formular: C10H15Cl2N
• Molecular Mass: 220.1388
• Monoisotopic Mass: 219.05815485
• SMILES: c1(N(CC)C)ccc(cc1)CCl.Cl
• Canonical SMILES: CCN(c1ccc(cc1)CCl)C.Cl
• InChI: InChI=1S/C10H14ClN.ClH/c1-3-12(2)10-6-4-9(8-11)5-7-10;/h4-7H,3,8H2,1-2H3;1H
• InChIKey: DCRNRYPENLJZGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-N-ethyl-N-methylaniline hydrochloride
• IUPAC Traditional name: 4-(chloromethyl)-N-ethyl-N-methylaniline hydrochloride
• Synonyms: 4-(chloromethyl)-N-ethyl-N-methylaniline hydrochloride

Database IDs

• MDL Number: MFCD20441643
• PubChem SID: 180668200
• PubChem CID: 54595463

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8636963
• LogD (pH = 7.4): 3.0228803
• Log P: 3.0253396
• Molar Refractivity: 55.1021 cm^3
• Polarizability: 20.645216 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.398

Product Information

• Purity: 95%