2-amino-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indole-3-carbonitrile

• ChemBase ID: 256884
• Molecular Formular: C14H19N3O
• Molecular Mass: 245.32016
• Monoisotopic Mass: 245.15281224
• SMILES: n1(c(c(c2c1CCCC2)C#N)N)CC1OCCC1
• Canonical SMILES: N#Cc1c(N)n(c2c1CCCC2)CC1CCCO1
• InChI: InChI=1S/C14H19N3O/c15-8-12-11-5-1-2-6-13(11)17(14(12)16)9-10-4-3-7-18-10/h10H,1-7,9,16H2
• InChIKey: ICQSDLCEVRMBMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indole-3-carbonitrile
• IUPAC Traditional name: 2-amino-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindole-3-carbonitrile
• Synonyms: 2-amino-1-(tetrahydrofuran-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indole-3-carbonitrile

Database IDs

• MDL Number: MFCD11099508
• PubChem SID: 164312794
• PubChem CID: 42958599

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0281627
• LogD (pH = 7.4): 2.0282037
• Log P: 2.0282042
• Molar Refractivity: 71.1572 cm^3
• Polarizability: 26.582249 Å^3
• Polar Surface Area: 63.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.034

Product Information

• Purity: 95%