N,2,3-trimethylaniline hydrochloride

• ChemBase ID: 261484
• Molecular Formular: C9H14ClN
• Molecular Mass: 171.66716
• Monoisotopic Mass: 171.08147713
• SMILES: c1(c(NC)cccc1C)C.Cl
• Canonical SMILES: CNc1cccc(c1C)C.Cl
• InChI: InChI=1S/C9H13N.ClH/c1-7-5-4-6-9(10-3)8(7)2;/h4-6,10H,1-3H3;1H
• InChIKey: HLCRYDGEFJBQNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2,3-trimethylaniline hydrochloride
• IUPAC Traditional name: N,2,3-trimethylaniline hydrochloride
• Synonyms: N,2,3-trimethylaniline hydrochloride

Database IDs

• MDL Number: MFCD12912898
• PubChem SID: 164317394
• PubChem CID: 18686594

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.405442
• LogD (pH = 7.4): 2.471949
• Log P: 2.4728668
• Molar Refractivity: 46.3342 cm^3
• Polarizability: 16.875097 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 2.589

Product Information

• Purity: 95%