4-(4-hydroxypentylamino)benzonitrile

C12H16N2O — CID 107269238

IUPAC4-(4-hydroxypentylamino)benzonitrile
SMILESCC(O)CCCNc1ccc(C#N)cc1
InChIInChI=1S/C12H16N2O/c1-10(15)3-2-8-14-12-6-4-11(9-13)5-7-12/h4-7,10,14-15H,2-3,8H2,1H3
InChIKeyVKDZFOFYAFXUFA-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.13
Rot. Bonds5

About 4-(4-hydroxypentylamino)benzonitrile

4-(4-hydroxypentylamino)benzonitrile (PubChem CID 107269238) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 4-(4-hydroxypentylamino)benzonitrile.

Molecular Properties

Compound Name4-(4-hydroxypentylamino)benzonitrile
PubChem CID107269238
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name4-(4-hydroxypentylamino)benzonitrile
SMILESCC(O)CCCNc1ccc(C#N)cc1
InChIInChI=1S/C12H16N2O/c1-10(15)3-2-8-14-12-6-4-11(9-13)5-7-12/h4-7,10,14-15H,2-3,8H2,1H3
InChIKeyVKDZFOFYAFXUFA-UHFFFAOYSA-N
XLogP2.13
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.13
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

4-[(5-hydroxy-4-methylpentyl)amino]benzonitrile
CID 103858479
4-(3-cyanopropylamino)benzonitrile
CID 28582716
4-amino-3-(4-hydroxypentylamino)benzonitrile
CID 106119787
2-amino-5-(4-hydroxypentylamino)benzonitrile
CID 106119857
4-(decylamino)benzonitrile
CID 23349332
5-fluoro-2-(4-hydroxypentylamino)benzonitrile
CID 107269158
4-[[[(3S)-3-hydroxybutyl]amino]methyl]benzonitrile
CID 96500057
4-(4-cyanoanilino)-N,N-dimethylbutanamide
CID 54983863
4-(3-hydroxybutyl)benzonitrile
CID 115110861
N-[2-(4-cyanoanilino)ethyl]acetamide
CID 43401184
2-(4-cyanoanilino)-N-(3-methylbutyl)acetamide
CID 47117865
5-cyano-N-(4-hydroxypentyl)pyridine-2-carboxamide
CID 107300157

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxypentylamino)benzonitrile?
The IUPAC name of 4-(4-hydroxypentylamino)benzonitrile (CID 107269238) is 4-(4-hydroxypentylamino)benzonitrile.
What is the SMILES notation for 4-(4-hydroxypentylamino)benzonitrile?
The canonical SMILES for 4-(4-hydroxypentylamino)benzonitrile is CC(O)CCCNc1ccc(C#N)cc1.
What is the InChIKey of 4-(4-hydroxypentylamino)benzonitrile?
The InChIKey is VKDZFOFYAFXUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-10(15)3-2-8-14-12-6-4-11(9-13)5-7-12/h4-7,10,14-15H,2-3,8H2,1H3.
What are the key properties of 4-(4-hydroxypentylamino)benzonitrile?
4-(4-hydroxypentylamino)benzonitrile has a molecular weight of 204.27 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxypentylamino)benzonitrile is sourced from PubChem (CID 107269238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).