4-chloro-2-(4-hydroxypentylamino)benzonitrile

C12H15ClN2O — CID 107269208

IUPAC4-chloro-2-(4-hydroxypentylamino)benzonitrile
SMILESCC(O)CCCNc1cc(Cl)ccc1C#N
InChIInChI=1S/C12H15ClN2O/c1-9(16)3-2-6-15-12-7-11(13)5-4-10(12)8-14/h4-5,7,9,15-16H,2-3,6H2,1H3
InChIKeySJMSTFYUBSTQHJ-UHFFFAOYSA-N
MW238.72 g/mol
LogP2.78
Rot. Bonds5

About 4-chloro-2-(4-hydroxypentylamino)benzonitrile

4-chloro-2-(4-hydroxypentylamino)benzonitrile (PubChem CID 107269208) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is 4-chloro-2-(4-hydroxypentylamino)benzonitrile.

Molecular Properties

Compound Name4-chloro-2-(4-hydroxypentylamino)benzonitrile
PubChem CID107269208
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC Name4-chloro-2-(4-hydroxypentylamino)benzonitrile
SMILESCC(O)CCCNc1cc(Cl)ccc1C#N
InChIInChI=1S/C12H15ClN2O/c1-9(16)3-2-6-15-12-7-11(13)5-4-10(12)8-14/h4-5,7,9,15-16H,2-3,6H2,1H3
InChIKeySJMSTFYUBSTQHJ-UHFFFAOYSA-N
XLogP2.78
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(5-chloro-2-cyanoanilino)-2-methylpentanoic acid
CID 113440744
4-chloro-2-[[(2R)-2-hydroxypropyl]amino]benzonitrile
CID 95011182
4-(5-chloro-2-cyanoanilino)-2-methylbutanoic acid
CID 80540426
4-chloro-2-(decylamino)benzonitrile
CID 64919418
4-chloro-2-[3-(ethylamino)propylamino]benzonitrile
CID 63083474
5-fluoro-2-(4-hydroxypentylamino)benzonitrile
CID 107269158
5-amino-2-(4-hydroxypentylamino)benzonitrile
CID 106119805
4-chloro-2-[(2-hydroxy-4-methylpentyl)amino]benzonitrile
CID 113238789
4-chloro-2-(3-cyclopropylpropylamino)benzonitrile
CID 115637534
2-(5-chloro-2-cyanoanilino)-N-(3-methylbutyl)acetamide
CID 64919197
5-chloro-2-(2-hydroxypropylamino)benzonitrile
CID 62493477
4-chloro-2-[2-(2-methylprop-2-enoxy)ethylamino]benzonitrile
CID 113258178

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-hydroxypentylamino)benzonitrile?
The IUPAC name of 4-chloro-2-(4-hydroxypentylamino)benzonitrile (CID 107269208) is 4-chloro-2-(4-hydroxypentylamino)benzonitrile.
What is the SMILES notation for 4-chloro-2-(4-hydroxypentylamino)benzonitrile?
The canonical SMILES for 4-chloro-2-(4-hydroxypentylamino)benzonitrile is CC(O)CCCNc1cc(Cl)ccc1C#N.
What is the InChIKey of 4-chloro-2-(4-hydroxypentylamino)benzonitrile?
The InChIKey is SJMSTFYUBSTQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O/c1-9(16)3-2-6-15-12-7-11(13)5-4-10(12)8-14/h4-5,7,9,15-16H,2-3,6H2,1H3.
What are the key properties of 4-chloro-2-(4-hydroxypentylamino)benzonitrile?
4-chloro-2-(4-hydroxypentylamino)benzonitrile has a molecular weight of 238.72 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-hydroxypentylamino)benzonitrile is sourced from PubChem (CID 107269208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).