{4-[(dimethylamino)methyl]phenyl}methanamine dihydrochloride

• ChemBase ID: 55546
• Molecular Formular: C10H18Cl2N2
• Molecular Mass: 237.16932
• Monoisotopic Mass: 236.08470395
• SMILES: N(Cc1ccc(cc1)CN)(C)C.Cl.Cl
• Canonical SMILES: NCc1ccc(cc1)CN(C)C.Cl.Cl
• InChI: InChI=1S/C10H16N2.2ClH/c1-12(2)8-10-5-3-9(7-11)4-6-10;;/h3-6H,7-8,11H2,1-2H3;2*1H
• InChIKey: KYBFMFWHHZEYEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(dimethylamino)methyl]phenyl}methanamine dihydrochloride
• IUPAC Traditional name: {4-[(dimethylamino)methyl]phenyl}methanamine dihydrochloride
• Synonyms: [4-(Aminomethyl)benzyl]dimethylamine dihydrochloride

Database IDs

• CAS Number: 34490-85-2
• MDL Number: MFCD11841288
• PubChem SID: 162060309
• PubChem CID: 18327610

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.096256
• LogD (pH = 7.4): -2.5215418
• Log P: 1.040411
• Molar Refractivity: 53.0741 cm^3
• Polarizability: 20.798658 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false