1-(3-methylbutyl)-1H-indol-5-amine

• ChemBase ID: 121303
• Molecular Formular: C13H18N2
• Molecular Mass: 202.29542
• Monoisotopic Mass: 202.14699859
• SMILES: n1(c2c(cc1)cc(cc2)N)CCC(C)C
• Canonical SMILES: CC(CCn1ccc2c1ccc(c2)N)C
• InChI: InChI=1S/C13H18N2/c1-10(2)5-7-15-8-6-11-9-12(14)3-4-13(11)15/h3-4,6,8-10H,5,7,14H2,1-2H3
• InChIKey: CWIZKTHDDBOQEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylbutyl)-1H-indol-5-amine
• IUPAC Traditional name: 1-(3-methylbutyl)indol-5-amine
• Synonyms: 1-isopentyl-1H-indol-5-amine

Database IDs

• PubChem SID: 162215656
• PubChem CID: 43165351

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0689976
• LogD (pH = 7.4): 3.0775657
• Log P: 3.077676
• Molar Refractivity: 65.1638 cm^3
• Polarizability: 25.891306 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true