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

• ChemBase ID: 92216
• Molecular Formular: C13H21N3
• Molecular Mass: 219.32594
• Monoisotopic Mass: 219.17354769
• SMILES: NCc1ccc(cc1)N1CCCN(CC1)C
• Canonical SMILES: NCc1ccc(cc1)N1CCCN(CC1)C
• InChI: InChI=1S/C13H21N3/c1-15-7-2-8-16(10-9-15)13-5-3-12(11-14)4-6-13/h3-6H,2,7-11,14H2,1H3
• InChIKey: GYRJZJZERXFNLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 448934-01-8
• MDL Number: MFCD08690316
• PubChem SID: 162078914
• PubChem CID: 18525905

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.0449247
• LogD (pH = 7.4): -2.5812888
• Log P: 1.1141374
• Molar Refractivity: 69.8755 cm^3
• Polarizability: 26.712807 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%