(3S)-4-[(4-chlorophenyl)methoxy]-3-hydroxybutanenitrile

C11H12ClNO2 — CID 71446146

IUPAC(3S)-4-[(4-chlorophenyl)methoxy]-3-hydroxybutanenitrile
SMILESN#CC[C@H](O)COCc1ccc(Cl)cc1
InChIInChI=1S/C11H12ClNO2/c12-10-3-1-9(2-4-10)7-15-8-11(14)5-6-13/h1-4,11,14H,5,7-8H2/t11-/m0/s1
InChIKeyDESAZRGFHNPIJX-NSHDSACASA-N
MW225.68 g/mol
LogP2.13
Rot. Bonds5

About (3S)-4-[(4-chlorophenyl)methoxy]-3-hydroxybutanenitrile

(3S)-4-[(4-chlorophenyl)methoxy]-3-hydroxybutanenitrile (PubChem CID 71446146) has the molecular formula C11H12ClNO2 and a molecular weight of 225.68 g/mol. Its IUPAC name is (3S)-4-[(4-chlorophenyl)methoxy]-3-hydroxybutanenitrile.

Molecular Properties

Compound Name(3S)-4-[(4-chlorophenyl)methoxy]-3-hydroxybutanenitrile
PubChem CID71446146
Molecular FormulaC11H12ClNO2
Molecular Weight225.68 g/mol
Exact Mass225.06
IUPAC Name(3S)-4-[(4-chlorophenyl)methoxy]-3-hydroxybutanenitrile
SMILESN#CC[C@H](O)COCc1ccc(Cl)cc1
InChIInChI=1S/C11H12ClNO2/c12-10-3-1-9(2-4-10)7-15-8-11(14)5-6-13/h1-4,11,14H,5,7-8H2/t11-/m0/s1
InChIKeyDESAZRGFHNPIJX-NSHDSACASA-N
XLogP2.13
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-methylamino]acetonitrile
CID 110929641
(3R)-4-[4-(4-chlorophenyl)phenyl]-3-hydroxybutanenitrile
CID 125477803
(2R)-1-(tert-butylamino)-3-[(4-chlorophenyl)methoxy]propan-2-ol
CID 7024938
benzyl-[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]azanium
CID 2359138
1-[(4-chlorophenyl)methoxy]-3-(4-chloropyrazol-1-yl)propan-2-ol
CID 109411868
1-[(4-chlorophenyl)methoxy]-3-(2,2,2-trifluoroethoxyamino)propan-2-ol
CID 82721875
1-(butan-2-ylamino)-3-[(4-chlorophenyl)methoxy]propan-2-ol chloride
CID 53313843
1-[(4-chlorophenyl)methoxy]-3-(cyclopentylamino)propan-2-ol
CID 60635580
1-phenylmethoxyhex-4-yn-2-ol
CID 14428391
(2S)-1-phenylmethoxyhex-4-yn-2-ol
CID 14428392
3-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]-2-hydroxypropanamide
CID 106174960
(2S)-1-benzylsulfonyl-3-[(4-chlorophenyl)methoxy]propan-2-ol
CID 27171385

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(4-chlorophenyl)methoxy]-3-hydroxybutanenitrile?
The IUPAC name of (3S)-4-[(4-chlorophenyl)methoxy]-3-hydroxybutanenitrile (CID 71446146) is (3S)-4-[(4-chlorophenyl)methoxy]-3-hydroxybutanenitrile.
What is the SMILES notation for (3S)-4-[(4-chlorophenyl)methoxy]-3-hydroxybutanenitrile?
The canonical SMILES for (3S)-4-[(4-chlorophenyl)methoxy]-3-hydroxybutanenitrile is N#CC[C@H](O)COCc1ccc(Cl)cc1.
What is the InChIKey of (3S)-4-[(4-chlorophenyl)methoxy]-3-hydroxybutanenitrile?
The InChIKey is DESAZRGFHNPIJX-NSHDSACASA-N. The full InChI is InChI=1S/C11H12ClNO2/c12-10-3-1-9(2-4-10)7-15-8-11(14)5-6-13/h1-4,11,14H,5,7-8H2/t11-/m0/s1.
What are the key properties of (3S)-4-[(4-chlorophenyl)methoxy]-3-hydroxybutanenitrile?
(3S)-4-[(4-chlorophenyl)methoxy]-3-hydroxybutanenitrile has a molecular weight of 225.68 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(4-chlorophenyl)methoxy]-3-hydroxybutanenitrile is sourced from PubChem (CID 71446146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).