4-chloro-2-[(2,3-dihydroxy-2-methylpropyl)amino]benzonitrile

C11H13ClN2O2 — CID 66170546

IUPAC4-chloro-2-[(2,3-dihydroxy-2-methylpropyl)amino]benzonitrile
SMILESCC(O)(CO)CNc1cc(Cl)ccc1C#N
InChIInChI=1S/C11H13ClN2O2/c1-11(16,7-15)6-14-10-4-9(12)3-2-8(10)5-13/h2-4,14-16H,6-7H2,1H3
InChIKeyAUMFSBMVBLUXGV-UHFFFAOYSA-N
MW240.69 g/mol
LogP1.37
Rot. Bonds4

About 4-chloro-2-[(2,3-dihydroxy-2-methylpropyl)amino]benzonitrile

4-chloro-2-[(2,3-dihydroxy-2-methylpropyl)amino]benzonitrile (PubChem CID 66170546) has the molecular formula C11H13ClN2O2 and a molecular weight of 240.69 g/mol. Its IUPAC name is 4-chloro-2-[(2,3-dihydroxy-2-methylpropyl)amino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(2,3-dihydroxy-2-methylpropyl)amino]benzonitrile
PubChem CID66170546
Molecular FormulaC11H13ClN2O2
Molecular Weight240.69 g/mol
Exact Mass240.07
IUPAC Name4-chloro-2-[(2,3-dihydroxy-2-methylpropyl)amino]benzonitrile
SMILESCC(O)(CO)CNc1cc(Cl)ccc1C#N
InChIInChI=1S/C11H13ClN2O2/c1-11(16,7-15)6-14-10-4-9(12)3-2-8(10)5-13/h2-4,14-16H,6-7H2,1H3
InChIKeyAUMFSBMVBLUXGV-UHFFFAOYSA-N
XLogP1.37
TPSA76.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile
CID 103896033
4-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzonitrile
CID 114942440
5-amino-2-[(2,3-dihydroxy-2-methylpropyl)amino]benzonitrile
CID 66168200
4-chloro-2-[[(2R)-2-hydroxypropyl]amino]benzonitrile
CID 95011182
2-(5-chloro-2-cyanoanilino)acetic acid
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4-chloro-2-(2-methylidenebutylamino)benzonitrile
CID 66044755
4-chloro-2-(2,4,4-trimethylpentan-2-ylamino)benzonitrile
CID 63510980
N-(5-chloro-2-cyanophenyl)-2,2-dimethylbutanamide
CID 64919411
4-chloro-2-[(2-hydroxyphenyl)methylamino]benzonitrile
CID 43681545
4-chloro-2-(decylamino)benzonitrile
CID 64919418
5-(5-chloro-2-cyanoanilino)-3,3-dimethyl-5-oxopentanoic acid
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2-(5-chloro-2-cyanoanilino)-N-ethylacetamide
CID 63081915

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2,3-dihydroxy-2-methylpropyl)amino]benzonitrile?
The IUPAC name of 4-chloro-2-[(2,3-dihydroxy-2-methylpropyl)amino]benzonitrile (CID 66170546) is 4-chloro-2-[(2,3-dihydroxy-2-methylpropyl)amino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[(2,3-dihydroxy-2-methylpropyl)amino]benzonitrile?
The canonical SMILES for 4-chloro-2-[(2,3-dihydroxy-2-methylpropyl)amino]benzonitrile is CC(O)(CO)CNc1cc(Cl)ccc1C#N.
What is the InChIKey of 4-chloro-2-[(2,3-dihydroxy-2-methylpropyl)amino]benzonitrile?
The InChIKey is AUMFSBMVBLUXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2/c1-11(16,7-15)6-14-10-4-9(12)3-2-8(10)5-13/h2-4,14-16H,6-7H2,1H3.
What are the key properties of 4-chloro-2-[(2,3-dihydroxy-2-methylpropyl)amino]benzonitrile?
4-chloro-2-[(2,3-dihydroxy-2-methylpropyl)amino]benzonitrile has a molecular weight of 240.69 g/mol, XLogP of 1.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2,3-dihydroxy-2-methylpropyl)amino]benzonitrile is sourced from PubChem (CID 66170546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).