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

• ChemBase ID: 89642
• Molecular Formular: C12H24Cl3N3O
• Molecular Mass: 332.69746
• Monoisotopic Mass: 331.09849544
• SMILES: N1(c2ccc(cc2)N)CCCN(CC1)C.Cl.Cl.Cl.O
• Canonical SMILES: CN1CCCN(CC1)c1ccc(cc1)N.O.Cl.Cl.Cl
• InChI: InChI=1S/C12H19N3.3ClH.H2O/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;1H2
• InChIKey: RSGOMRQTIZQMIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methyl-1,4-diazepan-1-yl)aniline hydrate trihydrochloride
• IUPAC Traditional name: 4-(4-methyl-1,4-diazepan-1-yl)aniline hydrate trihydrochloride
• Synonyms: 1-(4-Aminophenyl)-4-methylhomopiperazine trihydrochloride hydrate; 4-(4-Methyl-1,4-diazepan-1-yl)aniline trihydrochloride hydrate

Database IDs

• CAS Number: 913830-33-8
• MDL Number: MFCD09026608
• PubChem SID: 162076505
• PubChem CID: 44119580

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

• Melting Point: 238-250°C

Safety Information

• Storage Warning: Toxic/Harmful