4-(4-methyl-1,4-diazepan-1-yl)aniline

• ChemBase ID: 259145
• Molecular Formular: C12H19N3
• Molecular Mass: 205.29936
• Monoisotopic Mass: 205.15789762
• SMILES: N1(c2ccc(N)cc2)CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)c1ccc(cc1)N
• InChI: InChI=1S/C12H19N3/c1-14-7-2-8-15(10-9-14)12-5-3-11(13)4-6-12/h3-6H,2,7-10,13H2,1H3
• InChIKey: FMLOSYIZNDLWOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methyl-1,4-diazepan-1-yl)aniline
• IUPAC Traditional name: 4-(4-methyl-1,4-diazepan-1-yl)aniline
• Synonyms: 4-(4-methyl-1,4-diazepan-1-yl)aniline

Database IDs

• CAS Number: 219132-82-8
• MDL Number: MFCD10036742
• PubChem SID: 164315055
• PubChem CID: 13007951

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.443952
• LogD (pH = 7.4): -0.4908553
• Log P: 1.159443
• Molar Refractivity: 66.1025 cm^3
• Polarizability: 24.470991 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.859

Product Information

• Purity: 95%