4-chloro-3-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzonitrile

C10H11ClN2O — CID 130665410

IUPAC4-chloro-3-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzonitrile
SMILESCN[C@H](CO)c1cc(C#N)ccc1Cl
InChIInChI=1S/C10H11ClN2O/c1-13-10(6-14)8-4-7(5-12)2-3-9(8)11/h2-4,10,13-14H,6H2,1H3/t10-/m1/s1
InChIKeyKRACZPTZUFJFQU-SNVBAGLBSA-N
MW210.66 g/mol
LogP1.46
Rot. Bonds3

About 4-chloro-3-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzonitrile

4-chloro-3-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzonitrile (PubChem CID 130665410) has the molecular formula C10H11ClN2O and a molecular weight of 210.66 g/mol. Its IUPAC name is 4-chloro-3-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzonitrile.

Molecular Properties

Compound Name4-chloro-3-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzonitrile
PubChem CID130665410
Molecular FormulaC10H11ClN2O
Molecular Weight210.66 g/mol
Exact Mass210.06
IUPAC Name4-chloro-3-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzonitrile
SMILESCN[C@H](CO)c1cc(C#N)ccc1Cl
InChIInChI=1S/C10H11ClN2O/c1-13-10(6-14)8-4-7(5-12)2-3-9(8)11/h2-4,10,13-14H,6H2,1H3/t10-/m1/s1
InChIKeyKRACZPTZUFJFQU-SNVBAGLBSA-N
XLogP1.46
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1R)-1-amino-2-methylpropyl]-4-chlorobenzonitrile
CID 130706391
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CID 80704766
3-(2,5-dichlorophenyl)-3-(methylamino)propan-1-ol
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4-chloro-3-(1,2-dihydroxy-4-sulfanylbutyl)benzonitrile
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4-[1-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-3-fluorobenzonitrile
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2-chloro-4-cyano-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 103989875
3-chloro-4-(4-hydroxybutan-2-ylamino)benzonitrile
CID 83176852
3-bromo-5-[2-hydroxy-1-(methylamino)ethyl]benzonitrile
CID 130041432
3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzonitrile
CID 102664054
2-(3-bromo-4-chlorophenyl)-2-(methylamino)ethanol
CID 115563179
2-(3-chloro-2-fluorophenyl)-2-(methylamino)ethanol
CID 112704196
2-(3-bromo-2-chlorophenyl)-2-(methylamino)ethanol
CID 130041390

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzonitrile?
The IUPAC name of 4-chloro-3-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzonitrile (CID 130665410) is 4-chloro-3-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzonitrile.
What is the SMILES notation for 4-chloro-3-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzonitrile?
The canonical SMILES for 4-chloro-3-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzonitrile is CN[C@H](CO)c1cc(C#N)ccc1Cl.
What is the InChIKey of 4-chloro-3-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzonitrile?
The InChIKey is KRACZPTZUFJFQU-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H11ClN2O/c1-13-10(6-14)8-4-7(5-12)2-3-9(8)11/h2-4,10,13-14H,6H2,1H3/t10-/m1/s1.
What are the key properties of 4-chloro-3-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzonitrile?
4-chloro-3-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzonitrile has a molecular weight of 210.66 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzonitrile is sourced from PubChem (CID 130665410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).