3-chloro-4-(4-hydroxybutan-2-ylamino)benzonitrile

C11H13ClN2O — CID 83176852

IUPAC3-chloro-4-(4-hydroxybutan-2-ylamino)benzonitrile
SMILESCC(CCO)Nc1ccc(C#N)cc1Cl
InChIInChI=1S/C11H13ClN2O/c1-8(4-5-15)14-11-3-2-9(7-13)6-10(11)12/h2-3,6,8,14-15H,4-5H2,1H3
InChIKeyXRWMRDDEAAVRNL-UHFFFAOYSA-N
MW224.69 g/mol
LogP2.39
Rot. Bonds4

About 3-chloro-4-(4-hydroxybutan-2-ylamino)benzonitrile

3-chloro-4-(4-hydroxybutan-2-ylamino)benzonitrile (PubChem CID 83176852) has the molecular formula C11H13ClN2O and a molecular weight of 224.69 g/mol. Its IUPAC name is 3-chloro-4-(4-hydroxybutan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(4-hydroxybutan-2-ylamino)benzonitrile
PubChem CID83176852
Molecular FormulaC11H13ClN2O
Molecular Weight224.69 g/mol
Exact Mass224.07
IUPAC Name3-chloro-4-(4-hydroxybutan-2-ylamino)benzonitrile
SMILESCC(CCO)Nc1ccc(C#N)cc1Cl
InChIInChI=1S/C11H13ClN2O/c1-8(4-5-15)14-11-3-2-9(7-13)6-10(11)12/h2-3,6,8,14-15H,4-5H2,1H3
InChIKeyXRWMRDDEAAVRNL-UHFFFAOYSA-N
XLogP2.39
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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3-amino-4-(4-hydroxybutan-2-ylamino)benzonitrile
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3-chloro-4-(3-methylbutan-2-ylamino)benzonitrile
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3-chloro-4-[1-(4-methoxyphenyl)propan-2-ylamino]benzonitrile
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3-chloro-4-(1,1-dimethoxypropan-2-ylamino)benzonitrile
CID 107807565
4-(2-aminopropylamino)-3-chlorobenzonitrile
CID 63732969
3-chloro-4-[1-(3-fluorophenyl)propan-2-ylamino]benzonitrile
CID 107807511
2-(2-chloro-4-cyanoanilino)-3-methylbutanamide
CID 106345598
3-chloro-4-(hex-1-yn-3-ylamino)benzonitrile
CID 106230863
3-chloro-4-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile
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2-(2-chloro-4-cyanoanilino)butanamide
CID 107807872

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-hydroxybutan-2-ylamino)benzonitrile?
The IUPAC name of 3-chloro-4-(4-hydroxybutan-2-ylamino)benzonitrile (CID 83176852) is 3-chloro-4-(4-hydroxybutan-2-ylamino)benzonitrile.
What is the SMILES notation for 3-chloro-4-(4-hydroxybutan-2-ylamino)benzonitrile?
The canonical SMILES for 3-chloro-4-(4-hydroxybutan-2-ylamino)benzonitrile is CC(CCO)Nc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-(4-hydroxybutan-2-ylamino)benzonitrile?
The InChIKey is XRWMRDDEAAVRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O/c1-8(4-5-15)14-11-3-2-9(7-13)6-10(11)12/h2-3,6,8,14-15H,4-5H2,1H3.
What are the key properties of 3-chloro-4-(4-hydroxybutan-2-ylamino)benzonitrile?
3-chloro-4-(4-hydroxybutan-2-ylamino)benzonitrile has a molecular weight of 224.69 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-hydroxybutan-2-ylamino)benzonitrile is sourced from PubChem (CID 83176852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).