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

• ChemBase ID: 259639
• Molecular Formular: C12H20N2
• Molecular Mass: 192.3006
• Monoisotopic Mass: 192.16264865
• SMILES: c1(CN(CC)CC)cc(CN)ccc1
• Canonical SMILES: CCN(Cc1cccc(c1)CN)CC
• InChI: InChI=1S/C12H20N2/c1-3-14(4-2)10-12-7-5-6-11(8-12)9-13/h5-8H,3-4,9-10,13H2,1-2H3
• InChIKey: VMRIINWHXFWDNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(diethylamino)methyl]phenyl}methanamine
• IUPAC Traditional name: {3-[(diethylamino)methyl]phenyl}methanamine
• Synonyms: {3-[(diethylamino)methyl]phenyl}methanamine

Database IDs

• MDL Number: MFCD08444591
• PubChem SID: 164315549
• PubChem CID: 12822807

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.589038
• LogD (pH = 7.4): -2.284899
• Log P: 1.7540269
• Molar Refractivity: 62.5713 cm^3
• Polarizability: 24.492739 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.986

Product Information

• Purity: 95%