4-[3-(2-chloroanilino)-2-hydroxypropoxy]benzonitrile

C16H15ClN2O2 — CID 60720665

IUPAC4-[3-(2-chloroanilino)-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)CNc2ccccc2Cl)cc1
InChIInChI=1S/C16H15ClN2O2/c17-15-3-1-2-4-16(15)19-10-13(20)11-21-14-7-5-12(9-18)6-8-14/h1-8,13,19-20H,10-11H2
InChIKeyQNOUWVPVCRPBOC-UHFFFAOYSA-N
MW302.76 g/mol
LogP3.06
Rot. Bonds6

About 4-[3-(2-chloroanilino)-2-hydroxypropoxy]benzonitrile

4-[3-(2-chloroanilino)-2-hydroxypropoxy]benzonitrile (PubChem CID 60720665) has the molecular formula C16H15ClN2O2 and a molecular weight of 302.76 g/mol. Its IUPAC name is 4-[3-(2-chloroanilino)-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-(2-chloroanilino)-2-hydroxypropoxy]benzonitrile
PubChem CID60720665
Molecular FormulaC16H15ClN2O2
Molecular Weight302.76 g/mol
Exact Mass302.08
IUPAC Name4-[3-(2-chloroanilino)-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)CNc2ccccc2Cl)cc1
InChIInChI=1S/C16H15ClN2O2/c17-15-3-1-2-4-16(15)19-10-13(20)11-21-14-7-5-12(9-18)6-8-14/h1-8,13,19-20H,10-11H2
InChIKeyQNOUWVPVCRPBOC-UHFFFAOYSA-N
XLogP3.06
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]benzonitrile
CID 60901052
1-(2-chloroanilino)-3-methoxypropan-2-ol
CID 63929228
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
CID 93381232
4-[(2S)-2-hydroxy-3-[[(2R)-3-methylbutan-2-yl]amino]propoxy]benzonitrile
CID 93381110
1-(4-chloro-3-methylphenoxy)-3-(2-methylanilino)propan-2-ol
CID 60901313
4-[2-hydroxy-3-[(2-hydroxy-2-methylpropyl)amino]propoxy]benzonitrile
CID 65107302
1-(2-chloroanilino)-3-fluoropropan-2-ol
CID 130859302
4-(3-bromo-2-hydroxypropoxy)benzonitrile
CID 100978622
4-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile
CID 60908540
4-[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]benzonitrile
CID 168641046
4-[(2S)-2-hydroxy-3-(3-hydroxypropylamino)propoxy]benzonitrile
CID 93381167
4-[(2R)-3-(cyclopentylamino)-2-hydroxypropoxy]benzonitrile
CID 93381192

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chloroanilino)-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 4-[3-(2-chloroanilino)-2-hydroxypropoxy]benzonitrile (CID 60720665) is 4-[3-(2-chloroanilino)-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 4-[3-(2-chloroanilino)-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 4-[3-(2-chloroanilino)-2-hydroxypropoxy]benzonitrile is N#Cc1ccc(OCC(O)CNc2ccccc2Cl)cc1.
What is the InChIKey of 4-[3-(2-chloroanilino)-2-hydroxypropoxy]benzonitrile?
The InChIKey is QNOUWVPVCRPBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2/c17-15-3-1-2-4-16(15)19-10-13(20)11-21-14-7-5-12(9-18)6-8-14/h1-8,13,19-20H,10-11H2.
What are the key properties of 4-[3-(2-chloroanilino)-2-hydroxypropoxy]benzonitrile?
4-[3-(2-chloroanilino)-2-hydroxypropoxy]benzonitrile has a molecular weight of 302.76 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chloroanilino)-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 60720665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).