(2,6-dimethylphenyl)methanamine

• ChemBase ID: 91334
• Molecular Formular: C9H13N
• Molecular Mass: 135.20622
• Monoisotopic Mass: 135.10479942
• SMILES: NCc1c(cccc1C)C
• Canonical SMILES: NCc1c(C)cccc1C
• InChI: InChI=1S/C9H13N/c1-7-4-3-5-8(2)9(7)6-10/h3-5H,6,10H2,1-2H3
• InChIKey: ZFDBHFFKSQCNML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,6-dimethylphenyl)methanamine
• IUPAC Traditional name: (2,6-dimethylphenyl)methanamine
• Synonyms: (2,6-Dimethylphenyl)methylamine; 2-(Methylamino)-m-xylene; 2,6-Dimethylbenzylamine; (2,6-dimethylphenyl)methanamine

Database IDs

• CAS Number: 74788-82-2
• MDL Number: MFCD01310814
• PubChem SID: 162078038
• PubChem CID: 12622912

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.86546177
• LogD (pH = 7.4): 0.045357745
• Log P: 2.125857
• Molar Refractivity: 44.6138 cm^3
• Polarizability: 17.279701 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 111-114°C/15mm
• Refractive Index: 1.5223
• Hydrophobicity(logP): 1.992

Safety Information

• Storage Warning: Corrosive/Harmful

Product Information

• Purity: 95%; 95+%; 98%