{3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl}methanamine

• ChemBase ID: 75994
• Molecular Formular: C14H23N3
• Molecular Mass: 233.35252
• Monoisotopic Mass: 233.18919775
• SMILES: N1(CCCN(CC1)C)Cc1cccc(c1)CN
• Canonical SMILES: NCc1cccc(c1)CN1CCCN(CC1)C
• InChI: InChI=1S/C14H23N3/c1-16-6-3-7-17(9-8-16)12-14-5-2-4-13(10-14)11-15/h2,4-5,10H,3,6-9,11-12,15H2,1H3
• InChIKey: MSLZRDIUXASDJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl}methanamine
• IUPAC Traditional name: {3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl}methanamine
• Synonyms: 3-[(4-methylperhydro-1,4-diazepin-1-yl)methyl]benzylamine; 3-[(4-Methylhomopiperazin-1-yl)methyl]benzylamine, {3-[(4-Methyl-1,4-diazepan-1-yl)methyl]phenyl}methylamine; 3-[(4-Methyl-1,4-diazepan-1-yl)methyl]benzylamine 97%

Database IDs

• CAS Number: 915707-48-1
• MDL Number: MFCD09787493
• PubChem SID: 162040912
• PubChem CID: 24229554

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.5561733
• LogD (pH = 7.4): -3.0631402
• Log P: 0.94749033
• Molar Refractivity: 73.9896 cm^3
• Polarizability: 28.95911 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%