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

• ChemBase ID: 18647
• Molecular Formular: C10H18Br2N2
• Molecular Mass: 326.07132
• Monoisotopic Mass: 323.98367259
• SMILES: c1(CN(C)C)c(CN)cccc1.Br.Br
• Canonical SMILES: NCc1ccccc1CN(C)C.Br.Br
• InChI: InChI=1S/C10H16N2.2BrH/c1-12(2)8-10-6-4-3-5-9(10)7-11;;/h3-6H,7-8,11H2,1-2H3;2*1H
• InChIKey: HPPMIIZULDYLLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(dimethylamino)methyl]phenyl}methanamine dihydrobromide
• IUPAC Traditional name: {2-[(dimethylamino)methyl]phenyl}methanamine dihydrobromide
• Synonyms: 2-Dimethylaminomethyl-benzylamine dihydrobromide

Database IDs

• MDL Number: MFCD11100469
• PubChem SID: 160981954
• PubChem CID: 46735535

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false