3-{[3-(dimethylamino)propyl]amino}propanenitrile

• ChemBase ID: 264031
• Molecular Formular: C8H17N3
• Molecular Mass: 155.24068
• Monoisotopic Mass: 155.14224756
• SMILES: N#CCCNCCCN(C)C
• Canonical SMILES: N#CCCNCCCN(C)C
• InChI: InChI=1S/C8H17N3/c1-11(2)8-4-7-10-6-3-5-9/h10H,3-4,6-8H2,1-2H3
• InChIKey: YALMGFWDBZZMMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(dimethylamino)propyl]amino}propanenitrile
• IUPAC Traditional name: 3-{[3-(dimethylamino)propyl]amino}propanenitrile
• Synonyms: 3-{[3-(dimethylamino)propyl]amino}propanenitrile

Database IDs

• MDL Number: MFCD00461137
• PubChem SID: 164319941
• PubChem CID: 112322

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.55715
• LogD (pH = 7.4): -2.6539972
• Log P: -0.3413293
• Molar Refractivity: 47.3412 cm^3
• Polarizability: 18.363577 Å^3
• Polar Surface Area: 39.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.04

Product Information

• Purity: 95%