N,2,5-trimethylaniline hydrochloride

• ChemBase ID: 261481
• Molecular Formular: C9H14ClN
• Molecular Mass: 171.66716
• Monoisotopic Mass: 171.08147713
• SMILES: c1(c(ccc(c1)C)C)NC.Cl
• Canonical SMILES: CNc1cc(C)ccc1C.Cl
• InChI: InChI=1S/C9H13N.ClH/c1-7-4-5-8(2)9(6-7)10-3;/h4-6,10H,1-3H3;1H
• InChIKey: VHGFMJDVKUNPOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2,5-trimethylaniline hydrochloride
• IUPAC Traditional name: N,2,5-trimethylaniline hydrochloride
• Synonyms: N,2,5-trimethylaniline hydrochloride

Database IDs

• MDL Number: MFCD12912895
• PubChem SID: 164317391
• PubChem CID: 18686606

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4078183
• LogD (pH = 7.4): 2.471984
• Log P: 2.4728668
• Molar Refractivity: 46.3342 cm^3
• Polarizability: 16.874853 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): 2.639

Product Information

• Purity: 95%