3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]cyclohexane-1-carbonitrile

C16H20N2O — CID 132970560

IUPAC3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]cyclohexane-1-carbonitrile
SMILESN#CC1CCCC(N[C@H]2c3ccccc3C[C@H]2O)C1
InChIInChI=1S/C16H20N2O/c17-10-11-4-3-6-13(8-11)18-16-14-7-2-1-5-12(14)9-15(16)19/h1-2,5,7,11,13,15-16,18-19H,3-4,6,8-9H2/t11?,13?,15-,16+/m1/s1
InChIKeyFOWXPBCKEJPSNW-GLVOJVMSSA-N
MW256.35 g/mol
LogP2.32
Rot. Bonds2

About 3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]cyclohexane-1-carbonitrile

3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]cyclohexane-1-carbonitrile (PubChem CID 132970560) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]cyclohexane-1-carbonitrile
PubChem CID132970560
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]cyclohexane-1-carbonitrile
SMILESN#CC1CCCC(N[C@H]2c3ccccc3C[C@H]2O)C1
InChIInChI=1S/C16H20N2O/c17-10-11-4-3-6-13(8-11)18-16-14-7-2-1-5-12(14)9-15(16)19/h1-2,5,7,11,13,15-16,18-19H,3-4,6,8-9H2/t11?,13?,15-,16+/m1/s1
InChIKeyFOWXPBCKEJPSNW-GLVOJVMSSA-N
XLogP2.32
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]cyclohexane-1-carbonitrile?
The IUPAC name of 3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]cyclohexane-1-carbonitrile (CID 132970560) is 3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]cyclohexane-1-carbonitrile?
The canonical SMILES for 3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]cyclohexane-1-carbonitrile is N#CC1CCCC(N[C@H]2c3ccccc3C[C@H]2O)C1.
What is the InChIKey of 3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]cyclohexane-1-carbonitrile?
The InChIKey is FOWXPBCKEJPSNW-GLVOJVMSSA-N. The full InChI is InChI=1S/C16H20N2O/c17-10-11-4-3-6-13(8-11)18-16-14-7-2-1-5-12(14)9-15(16)19/h1-2,5,7,11,13,15-16,18-19H,3-4,6,8-9H2/t11?,13?,15-,16+/m1/s1.
What are the key properties of 3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]cyclohexane-1-carbonitrile?
3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]cyclohexane-1-carbonitrile has a molecular weight of 256.35 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]cyclohexane-1-carbonitrile is sourced from PubChem (CID 132970560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).