[3-(1,4-diazepan-1-yl)propyl]dipropylamine

• ChemBase ID: 73887
• Molecular Formular: C14H31N3
• Molecular Mass: 241.41604
• Monoisotopic Mass: 241.25179801
• SMILES: N1(CCNCCC1)CCCN(CCC)CCC
• Canonical SMILES: CCCN(CCCN1CCNCCC1)CCC
• InChI: InChI=1S/C14H31N3/c1-3-9-16(10-4-2)12-6-13-17-11-5-7-15-8-14-17/h15H,3-14H2,1-2H3
• InChIKey: MIZVQJBPSCHNND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1,4-diazepan-1-yl)propyl]dipropylamine
• IUPAC Traditional name: [3-(1,4-diazepan-1-yl)propyl]dipropylamine
• Synonyms: 1-(3-Dipropylaminopropyl)homopiperazine 97%

Database IDs

• MDL Number: MFCD03701085
• PubChem SID: 162038806
• PubChem CID: 2758721

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.4340296
• LogD (pH = 7.4): -4.0603704
• Log P: 1.5514657
• Molar Refractivity: 77.0386 cm^3
• Polarizability: 30.410118 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 124-126°C

Safety Information

• Storage Warning: Irritant