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

• ChemBase ID: 101419
• Molecular Formular: C12H22Cl3N3
• Molecular Mass: 314.68218
• Monoisotopic Mass: 313.08793076
• SMILES: N1(c2ccc(N)cc2)CCN(CCC1)C.Cl.Cl.Cl
• Canonical SMILES: CN1CCCN(CC1)c1ccc(cc1)N.Cl.Cl.Cl
• InChI: InChI=1S/C12H19N3.3ClH/c1-14-7-2-8-15(10-9-14)12-5-3-11(13)4-6-12;;;/h3-6H,2,7-10,13H2,1H3;3*1H
• InChIKey: GOSHUSRGBRXUJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 913830-33-8
• MDL Number: MFCD09026608
• PubChem SID: 162086774
• PubChem CID: 24229617

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

Product Information

• Purity: 90%