2-chloro-4-[1-(4-hydroxyphenyl)propan-2-ylamino]benzonitrile

C16H15ClN2O — CID 115494021

IUPAC2-chloro-4-[1-(4-hydroxyphenyl)propan-2-ylamino]benzonitrile
SMILESCC(Cc1ccc(O)cc1)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C16H15ClN2O/c1-11(8-12-2-6-15(20)7-3-12)19-14-5-4-13(10-18)16(17)9-14/h2-7,9,11,19-20H,8H2,1H3
InChIKeyZLNULYDUPPFYMX-UHFFFAOYSA-N
MW286.76 g/mol
LogP3.96
Rot. Bonds4

About 2-chloro-4-[1-(4-hydroxyphenyl)propan-2-ylamino]benzonitrile

2-chloro-4-[1-(4-hydroxyphenyl)propan-2-ylamino]benzonitrile (PubChem CID 115494021) has the molecular formula C16H15ClN2O and a molecular weight of 286.76 g/mol. Its IUPAC name is 2-chloro-4-[1-(4-hydroxyphenyl)propan-2-ylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[1-(4-hydroxyphenyl)propan-2-ylamino]benzonitrile
PubChem CID115494021
Molecular FormulaC16H15ClN2O
Molecular Weight286.76 g/mol
Exact Mass286.09
IUPAC Name2-chloro-4-[1-(4-hydroxyphenyl)propan-2-ylamino]benzonitrile
SMILESCC(Cc1ccc(O)cc1)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C16H15ClN2O/c1-11(8-12-2-6-15(20)7-3-12)19-14-5-4-13(10-18)16(17)9-14/h2-7,9,11,19-20H,8H2,1H3
InChIKeyZLNULYDUPPFYMX-UHFFFAOYSA-N
XLogP3.96
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-(4-hydroxyphenyl)propan-2-ylamino]benzonitrile?
The IUPAC name of 2-chloro-4-[1-(4-hydroxyphenyl)propan-2-ylamino]benzonitrile (CID 115494021) is 2-chloro-4-[1-(4-hydroxyphenyl)propan-2-ylamino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[1-(4-hydroxyphenyl)propan-2-ylamino]benzonitrile?
The canonical SMILES for 2-chloro-4-[1-(4-hydroxyphenyl)propan-2-ylamino]benzonitrile is CC(Cc1ccc(O)cc1)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[1-(4-hydroxyphenyl)propan-2-ylamino]benzonitrile?
The InChIKey is ZLNULYDUPPFYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O/c1-11(8-12-2-6-15(20)7-3-12)19-14-5-4-13(10-18)16(17)9-14/h2-7,9,11,19-20H,8H2,1H3.
What are the key properties of 2-chloro-4-[1-(4-hydroxyphenyl)propan-2-ylamino]benzonitrile?
2-chloro-4-[1-(4-hydroxyphenyl)propan-2-ylamino]benzonitrile has a molecular weight of 286.76 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-(4-hydroxyphenyl)propan-2-ylamino]benzonitrile is sourced from PubChem (CID 115494021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).