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

• ChemBase ID: 101417
• Molecular Formular: C14H23N3
• Molecular Mass: 233.35252
• Monoisotopic Mass: 233.18919775
• SMILES: N1(c2ccc(cc2)CNC)CCN(CCC1)C
• Canonical SMILES: CNCc1ccc(cc1)N1CCCN(CC1)C
• InChI: InChI=1S/C14H23N3/c1-15-12-13-4-6-14(7-5-13)17-9-3-8-16(2)10-11-17/h4-7,15H,3,8-12H2,1-2H3
• InChIKey: NOEOYDRQGMQWID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 910037-07-9
• MDL Number: MFCD09025901
• PubChem SID: 162086773
• PubChem CID: 18525907

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.818638
• LogD (pH = 7.4): -2.3341262
• Log P: 1.5467178
• Molar Refractivity: 74.6501 cm^3
• Polarizability: 28.559252 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%