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

• ChemBase ID: 18709
• Molecular Formular: C12H20N2
• Molecular Mass: 192.3006
• Monoisotopic Mass: 192.16264865
• SMILES: c1(CN(CC)CC)c(CN)cccc1
• Canonical SMILES: CCN(Cc1ccccc1CN)CC
• InChI: InChI=1S/C12H20N2/c1-3-14(4-2)10-12-8-6-5-7-11(12)9-13/h5-8H,3-4,9-10,13H2,1-2H3
• InChIKey: CVVJKBIPNSXFSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(diethylamino)methyl]phenyl}methanamine
• IUPAC Traditional name: {2-[(diethylamino)methyl]phenyl}methanamine
• Synonyms: (2-Aminomethyl-benzyl)-diethyl-amine; N-[2-(aminomethyl)benzyl]-N,N-diethylamine

Database IDs

• CAS Number: 84227-68-9
• MDL Number: MFCD07345522
• PubChem SID: 160982016
• PubChem CID: 6486600

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.552472
• LogD (pH = 7.4): -2.1573098
• Log P: 1.7540269
• Molar Refractivity: 62.5713 cm^3
• Polarizability: 24.492744 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 - 254°C
• Hydrophobicity(logP): 1.936

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%