(buta-2,3-dien-1-yl)({4-[(buta-2,3-dien-1-yl)amino]butyl})amine

• ChemBase ID: 3802
• Molecular Formular: C12H20N2
• Molecular Mass: 192.3006
• Monoisotopic Mass: 192.16264865
• SMILES: C=C=CCNCCCCNCC=C=C
• Canonical SMILES: C=C=CCNCCCCNCC=C=C
• InChI: InChI=1S/C12H20N2/c1-3-5-9-13-11-7-8-12-14-10-6-4-2/h5-6,13-14H,1-2,7-12H2
• InChIKey: IKSQCMLJDHRWOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (buta-2,3-dien-1-yl)({4-[(buta-2,3-dien-1-yl)amino]butyl})amine
• IUPAC Traditional name: buta-2,3-dien-1-yl[4-(buta-2,3-dien-1-ylamino)butyl]amine
• Synonyms: MDL72527

Database IDs

• PubChem SID: 160967239; 46508039
• PubChem CID: 4026

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.386984
• LogD (pH = 7.4): -2.1903088
• Log P: 1.9563842
• Molar Refractivity: 63.8166 cm^3
• Polarizability: 24.36867 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.67
• LOG S: -2.8
• Solubility (Water): 3.04e-01 g/l

DETAILS

DrugBank - DB04188

Drug information: experimental