1-(3-methylbutyl)-1H-indol-4-amine hydrochloride

• ChemBase ID: 120182
• Molecular Formular: C13H19ClN2
• Molecular Mass: 238.75636
• Monoisotopic Mass: 238.1236763
• SMILES: c12ccn(c1cccc2N)CCC(C)C.Cl
• Canonical SMILES: CC(CCn1ccc2c1cccc2N)C.Cl
• InChI: InChI=1S/C13H18N2.ClH/c1-10(2)6-8-15-9-7-11-12(14)4-3-5-13(11)15;/h3-5,7,9-10H,6,8,14H2,1-2H3;1H
• InChIKey: QSTHWVYEVRVOBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylbutyl)-1H-indol-4-amine hydrochloride
• IUPAC Traditional name: 1-(3-methylbutyl)indol-4-amine hydrochloride
• Synonyms: 1-isopentyl-1H-indol-4-amine hydrochloride

Database IDs

• PubChem SID: 162214535
• PubChem CID: 56723799

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0731156
• LogD (pH = 7.4): 3.0776184
• Log P: 3.077676
• Molar Refractivity: 65.1638 cm^3
• Polarizability: 25.89324 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds