2-methyl-1-propyl-1H-indol-5-amine

• ChemBase ID: 18764
• Molecular Formular: C12H16N2
• Molecular Mass: 188.26884
• Monoisotopic Mass: 188.13134852
• SMILES: n1(c(cc2c1ccc(c2)N)C)CCC
• Canonical SMILES: CCCn1c(C)cc2c1ccc(c2)N
• InChI: InChI=1S/C12H16N2/c1-3-6-14-9(2)7-10-8-11(13)4-5-12(10)14/h4-5,7-8H,3,6,13H2,1-2H3
• InChIKey: FJSUZHWGZRPMNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-propyl-1H-indol-5-amine
• IUPAC Traditional name: 2-methyl-1-propylindol-5-amine
• Synonyms: 2-Methyl-1-propyl-1H-indol-5-ylamine

Database IDs

• MDL Number: MFCD08146614
• PubChem SID: 160982071
• PubChem CID: 6504245

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.536992
• LogD (pH = 7.4): 2.5455396
• Log P: 2.5456495
• Molar Refractivity: 61.1639 cm^3
• Polarizability: 23.959694 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false