{2-[(dimethylamino)methyl]phenyl}methanamine

• ChemBase ID: 249827
• Molecular Formular: C10H16N2
• Molecular Mass: 164.24744
• Monoisotopic Mass: 164.13134852
• SMILES: c1(CN(C)C)c(CN)cccc1
• Canonical SMILES: NCc1ccccc1CN(C)C
• InChI: InChI=1S/C10H16N2/c1-12(2)8-10-6-4-3-5-9(10)7-11/h3-6H,7-8,11H2,1-2H3
• InChIKey: GRRUSEDCZUTRDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(dimethylamino)methyl]phenyl}methanamine
• IUPAC Traditional name: {2-[(dimethylamino)methyl]phenyl}methanamine
• Synonyms: N-[2-(aminomethyl)benzyl]-N,N-dimethylamine; 1-[2-(aminomethyl)phenyl]-N,N-dimethylmethanamine

Database IDs

• CAS Number: 53369-77-0
• MDL Number: MFCD07324744
• PubChem SID: 164305737
• PubChem CID: 4962718

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.006167
• LogD (pH = 7.4): -2.3367445
• Log P: 1.040411
• Molar Refractivity: 53.0741 cm^3
• Polarizability: 20.798664 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 0.878

Product Information

• Purity: 95%