methyl({[2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl})amine

• ChemBase ID: 89640
• Molecular Formular: C14H23N3
• Molecular Mass: 233.35252
• Monoisotopic Mass: 233.18919775
• SMILES: N(Cc1c(cccc1)N1CCCN(CC1)C)C
• Canonical SMILES: CNCc1ccccc1N1CCCN(CC1)C
• InChI: InChI=1S/C14H23N3/c1-15-12-13-6-3-4-7-14(13)17-9-5-8-16(2)10-11-17/h3-4,6-7,15H,5,8-12H2,1-2H3
• InChIKey: OEVIJYRNRIFBSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl})amine
• IUPAC Traditional name: methyl({[2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl})amine
• Synonyms: N-methyl-2-(4-methylperhydro-1,4-diazepin-1-yl)benzylamine; N-Methyl-2-(4-methylperhydro-1,4-diazepin-1-yl)benzylamine; N-Methyl-2-(4-methylhomopiperazin-1-yl)benzylamine 97%

Database IDs

• CAS Number: 915707-57-2
• MDL Number: MFCD09065003
• PubChem SID: 162076503
• PubChem CID: 24229620

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -4.6916776
• LogD (pH = 7.4): -1.8408769
• Log P: 1.5467178
• Molar Refractivity: 74.6501 cm^3
• Polarizability: 28.559542 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%