(1S)-N-(prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine

• ChemBase ID: 3531
• Molecular Formular: C12H13N
• Molecular Mass: 171.23832
• Monoisotopic Mass: 171.10479942
• SMILES: C#CCN[C@H]1CCc2c1cccc2
• Canonical SMILES: C#CCN[C@H]1CCc2c1cccc2
• InChI: InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m0/s1
• InChIKey: RUOKEQAAGRXIBM-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-N-(prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine
• IUPAC Traditional name: @N-propargyl-1(S)-aminoindan
• Synonyms: N-Propargyl-1(S)-Aminoindan

Database IDs

• PubChem SID: 160966970; 46506590
• PubChem CID: 5289310

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6091183
• LogD (pH = 7.4): 0.9995979
• Log P: 2.303902
• Molar Refractivity: 54.467 cm^3
• Polarizability: 21.04538 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.26
• LOG S: -3.84
• Solubility (Water): 2.49e-02 g/l

DETAILS

DrugBank - DB03894

Drug information: experimental