N,3,4-trimethylaniline hydrochloride

• ChemBase ID: 261290
• Molecular Formular: C9H14ClN
• Molecular Mass: 171.66716
• Monoisotopic Mass: 171.08147713
• SMILES: c1(c(ccc(c1)NC)C)C.Cl
• Canonical SMILES: CNc1ccc(c(c1)C)C.Cl
• InChI: InChI=1S/C9H13N.ClH/c1-7-4-5-9(10-3)6-8(7)2;/h4-6,10H,1-3H3;1H
• InChIKey: GYSPMRQHDBNLFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,3,4-trimethylaniline hydrochloride
• IUPAC Traditional name: N,3,4-trimethylaniline hydrochloride
• Synonyms: N,3,4-trimethylaniline hydrochloride

Database IDs

• MDL Number: MFCD12912842
• PubChem SID: 164317200
• PubChem CID: 18686548

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2910423
• LogD (pH = 7.4): 2.4700294
• Log P: 2.4728668
• Molar Refractivity: 46.3342 cm^3
• Polarizability: 16.87419 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 2.589

Product Information

• Purity: 95%