3-hydroxy-4-(2-propylanilino)benzonitrile

C16H16N2O — CID 143183099

IUPAC3-hydroxy-4-(2-propylanilino)benzonitrile
SMILESCCCc1ccccc1Nc1ccc(C#N)cc1O
InChIInChI=1S/C16H16N2O/c1-2-5-13-6-3-4-7-14(13)18-15-9-8-12(11-17)10-16(15)19/h3-4,6-10,18-19H,2,5H2,1H3
InChIKeyCUPBAOMFSQRDCF-UHFFFAOYSA-N
MW252.32 g/mol
LogP3.96
Rot. Bonds4

About 3-hydroxy-4-(2-propylanilino)benzonitrile

3-hydroxy-4-(2-propylanilino)benzonitrile (PubChem CID 143183099) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 3-hydroxy-4-(2-propylanilino)benzonitrile.

Molecular Properties

Compound Name3-hydroxy-4-(2-propylanilino)benzonitrile
PubChem CID143183099
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name3-hydroxy-4-(2-propylanilino)benzonitrile
SMILESCCCc1ccccc1Nc1ccc(C#N)cc1O
InChIInChI=1S/C16H16N2O/c1-2-5-13-6-3-4-7-14(13)18-15-9-8-12(11-17)10-16(15)19/h3-4,6-10,18-19H,2,5H2,1H3
InChIKeyCUPBAOMFSQRDCF-UHFFFAOYSA-N
XLogP3.96
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(2-propylanilino)benzonitrile
CID 82797891
3-methyl-4-[(2-propylanilino)methyl]benzonitrile
CID 114480098
3-bromo-5-(2-propylanilino)benzonitrile
CID 102815771
2-methyl-4-(2-propylanilino)benzonitrile
CID 81281672
4-(methylamino)-3-propylbenzonitrile
CID 145178968
N-[5-cyano-2-(propylamino)phenyl]-2-(2-hydroxyphenyl)acetamide
CID 71980635
3-methyl-4-(2-propylanilino)benzoic acid
CID 63537008
3-hydroxy-4-[[2-(2-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile
CID 18937427
1-(2-hydroxy-4-nitrophenyl)-3-(2-propylphenyl)urea
CID 46196416
3-amino-4-(2-methylanilino)benzonitrile
CID 43518137
3-(ethylamino)-4-methylbenzonitrile
CID 62105760
4-nitro-1-N-(2-propylphenyl)benzene-1,2-diamine
CID 62507468

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(2-propylanilino)benzonitrile?
The IUPAC name of 3-hydroxy-4-(2-propylanilino)benzonitrile (CID 143183099) is 3-hydroxy-4-(2-propylanilino)benzonitrile.
What is the SMILES notation for 3-hydroxy-4-(2-propylanilino)benzonitrile?
The canonical SMILES for 3-hydroxy-4-(2-propylanilino)benzonitrile is CCCc1ccccc1Nc1ccc(C#N)cc1O.
What is the InChIKey of 3-hydroxy-4-(2-propylanilino)benzonitrile?
The InChIKey is CUPBAOMFSQRDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-2-5-13-6-3-4-7-14(13)18-15-9-8-12(11-17)10-16(15)19/h3-4,6-10,18-19H,2,5H2,1H3.
What are the key properties of 3-hydroxy-4-(2-propylanilino)benzonitrile?
3-hydroxy-4-(2-propylanilino)benzonitrile has a molecular weight of 252.32 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 3-hydroxy-4-(2-propylanilino)benzonitrile is sourced from PubChem (CID 143183099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).