2-[(dimethylamino)methyl]aniline

• ChemBase ID: 256365
• Molecular Formular: C9H14N2
• Molecular Mass: 150.22086
• Monoisotopic Mass: 150.11569846
• SMILES: c1(CN(C)C)c(N)cccc1
• Canonical SMILES: CN(Cc1ccccc1N)C
• InChI: InChI=1S/C9H14N2/c1-11(2)7-8-5-3-4-6-9(8)10/h3-6H,7,10H2,1-2H3
• InChIKey: XQWHZHODENELCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(dimethylamino)methyl]aniline
• IUPAC Traditional name: 2-[(dimethylamino)methyl]aniline
• Synonyms: N-(2-aminobenzyl)-N,N-dimethylamine; 2-DIMETHYLAMINOMETHYL-ANILINE; (2-aminobenzyl)dimethylamine

Database IDs

• CAS Number: 1904-62-7
• MDL Number: MFCD00036084
• PubChem SID: 164312275
• PubChem CID: 12586115

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.919093
• LogD (pH = 7.4): -0.20536163
• Log P: 1.0857166
• Molar Refractivity: 49.3011 cm^3
• Polarizability: 18.550415 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.699

Product Information

• Purity: 95%; 98%