2-[3-[[(1S)-1-cyclopentylethyl]amino]-2-hydroxypropoxy]benzonitrile

C17H24N2O2 — CID 81390213

IUPAC2-[3-[[(1S)-1-cyclopentylethyl]amino]-2-hydroxypropoxy]benzonitrile
SMILESC[C@H](NCC(O)COc1ccccc1C#N)C1CCCC1
InChIInChI=1S/C17H24N2O2/c1-13(14-6-2-3-7-14)19-11-16(20)12-21-17-9-5-4-8-15(17)10-18/h4-5,8-9,13-14,16,19-20H,2-3,6-7,11-12H2,1H3/t13-,16?/m0/s1
InChIKeyIXLCBJVKGYAPHE-KNVGNIICSA-N
MW288.39 g/mol
LogP2.47
Rot. Bonds7

About 2-[3-[[(1S)-1-cyclopentylethyl]amino]-2-hydroxypropoxy]benzonitrile

2-[3-[[(1S)-1-cyclopentylethyl]amino]-2-hydroxypropoxy]benzonitrile (PubChem CID 81390213) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-[3-[[(1S)-1-cyclopentylethyl]amino]-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name2-[3-[[(1S)-1-cyclopentylethyl]amino]-2-hydroxypropoxy]benzonitrile
PubChem CID81390213
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name2-[3-[[(1S)-1-cyclopentylethyl]amino]-2-hydroxypropoxy]benzonitrile
SMILESC[C@H](NCC(O)COc1ccccc1C#N)C1CCCC1
InChIInChI=1S/C17H24N2O2/c1-13(14-6-2-3-7-14)19-11-16(20)12-21-17-9-5-4-8-15(17)10-18/h4-5,8-9,13-14,16,19-20H,2-3,6-7,11-12H2,1H3/t13-,16?/m0/s1
InChIKeyIXLCBJVKGYAPHE-KNVGNIICSA-N
XLogP2.47
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(1S)-1-cyclopentylethyl]amino]-3-(2-fluorophenoxy)propan-2-ol
CID 81395407
1-(2-chlorophenoxy)-3-(1-cyclohexylethylamino)propan-2-ol
CID 62406462
1-(2-chlorophenoxy)-3-[[(1S)-1-cyclohexylethyl]amino]propan-2-ol
CID 81388789
2-[2-hydroxy-3-(oxan-3-ylamino)propoxy]benzonitrile
CID 63363298
2-[2-hydroxy-3-[(2-hydroxy-4-methylpentyl)amino]propoxy]benzonitrile
CID 107152676
2-[2-hydroxy-3-(thiolan-3-ylamino)propoxy]benzonitrile
CID 103062924
2-[[[(1R)-1-cyclopentylethyl]amino]methyl]benzonitrile
CID 114017957
2-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile;hydrochloride
CID 76967522
2-[3-(2,3-dihydroxypropylamino)-2-hydroxypropoxy]benzonitrile
CID 66170152
1-(2-chlorophenoxy)-3-[1-(oxan-4-yl)ethylamino]propan-2-ol
CID 103914754
1-(1-cyclopropylethylamino)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 54938516
1-[[(1R)-1-cyclopentylethyl]amino]-3-phenylmethoxypropan-2-ol
CID 81394514

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1S)-1-cyclopentylethyl]amino]-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 2-[3-[[(1S)-1-cyclopentylethyl]amino]-2-hydroxypropoxy]benzonitrile (CID 81390213) is 2-[3-[[(1S)-1-cyclopentylethyl]amino]-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 2-[3-[[(1S)-1-cyclopentylethyl]amino]-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 2-[3-[[(1S)-1-cyclopentylethyl]amino]-2-hydroxypropoxy]benzonitrile is C[C@H](NCC(O)COc1ccccc1C#N)C1CCCC1.
What is the InChIKey of 2-[3-[[(1S)-1-cyclopentylethyl]amino]-2-hydroxypropoxy]benzonitrile?
The InChIKey is IXLCBJVKGYAPHE-KNVGNIICSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-13(14-6-2-3-7-14)19-11-16(20)12-21-17-9-5-4-8-15(17)10-18/h4-5,8-9,13-14,16,19-20H,2-3,6-7,11-12H2,1H3/t13-,16?/m0/s1.
What are the key properties of 2-[3-[[(1S)-1-cyclopentylethyl]amino]-2-hydroxypropoxy]benzonitrile?
2-[3-[[(1S)-1-cyclopentylethyl]amino]-2-hydroxypropoxy]benzonitrile has a molecular weight of 288.39 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(1S)-1-cyclopentylethyl]amino]-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 81390213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).