[(2E)-but-2-en-1-yl][2-(1H-indol-3-yl)ethyl]amine hydrochloride

• ChemBase ID: 184059
• Molecular Formular: C14H19ClN2
• Molecular Mass: 250.76706
• Monoisotopic Mass: 250.1236763
• SMILES: [nH]1cc(c2c1cccc2)CCNC/C=C/C.Cl
• Canonical SMILES: C/C=C/CNCCc1c[nH]c2c1cccc2.Cl
• InChI: InChI=1S/C14H18N2.ClH/c1-2-3-9-15-10-8-12-11-16-14-7-5-4-6-13(12)14;/h2-7,11,15-16H,8-10H2,1H3;1H/b3-2+
• InChIKey: MLZPOQGAZHKCMD-SQQVDAMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2E)-but-2-en-1-yl][2-(1H-indol-3-yl)ethyl]amine hydrochloride
• IUPAC Traditional name: (2E)-but-2-en-1-yl[2-(1H-indol-3-yl)ethyl]amine hydrochloride

Database IDs

• PubChem SID: 164239969
• PubChem CID: 44668007

CALCULATED PROPERTIES

• Acid pKa: 17.167564
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.15903695
• LogD (pH = 7.4): 0.78819853
• Log P: 3.0369027
• Molar Refractivity: 69.9837 cm^3
• Polarizability: 27.932823 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds