3-[(4-methyl-1,4-diazepan-1-yl)methyl]aniline

• ChemBase ID: 101372
• Molecular Formular: C13H21N3
• Molecular Mass: 219.32594
• Monoisotopic Mass: 219.17354769
• SMILES: N1(Cc2cc(N)ccc2)CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)Cc1cccc(c1)N
• InChI: InChI=1S/C13H21N3/c1-15-6-3-7-16(9-8-15)11-12-4-2-5-13(14)10-12/h2,4-5,10H,3,6-9,11,14H2,1H3
• InChIKey: ZSOSQWJKEPUOCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methyl-1,4-diazepan-1-yl)methyl]aniline
• IUPAC Traditional name: 3-[(4-methyl-1,4-diazepan-1-yl)methyl]aniline
• Synonyms: 3-[(4-methylperhydro-1,4-diazepin-1-yl)methyl]aniline

Database IDs

• CAS Number: 915707-49-2
• MDL Number: MFCD09702378
• PubChem SID: 162087068
• PubChem CID: 24229555

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6826262
• LogD (pH = 7.4): -1.1936241
• Log P: 0.99279594
• Molar Refractivity: 70.2166 cm^3
• Polarizability: 26.714682 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%