4-[(5-hydroxy-4-methylpentyl)amino]benzonitrile

C13H18N2O — CID 103858479

IUPAC4-[(5-hydroxy-4-methylpentyl)amino]benzonitrile
SMILESCC(CO)CCCNc1ccc(C#N)cc1
InChIInChI=1S/C13H18N2O/c1-11(10-16)3-2-8-15-13-6-4-12(9-14)5-7-13/h4-7,11,15-16H,2-3,8,10H2,1H3
InChIKeyBMRBEDJDECCMHC-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.38
Rot. Bonds6

About 4-[(5-hydroxy-4-methylpentyl)amino]benzonitrile

4-[(5-hydroxy-4-methylpentyl)amino]benzonitrile (PubChem CID 103858479) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-[(5-hydroxy-4-methylpentyl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(5-hydroxy-4-methylpentyl)amino]benzonitrile
PubChem CID103858479
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name4-[(5-hydroxy-4-methylpentyl)amino]benzonitrile
SMILESCC(CO)CCCNc1ccc(C#N)cc1
InChIInChI=1S/C13H18N2O/c1-11(10-16)3-2-8-15-13-6-4-12(9-14)5-7-13/h4-7,11,15-16H,2-3,8,10H2,1H3
InChIKeyBMRBEDJDECCMHC-UHFFFAOYSA-N
XLogP2.38
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.38
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-(4-hydroxypentylamino)benzonitrile
CID 107269238
4-[[(5-hydroxy-4-methylpentyl)amino]methyl]benzonitrile
CID 103859641
4-(3-cyanopropylamino)benzonitrile
CID 28582716
4-(decylamino)benzonitrile
CID 23349332
2-[(5-hydroxy-4-methylpentyl)amino]pyrimidine-4-carbonitrile
CID 106158675
2-(4-cyanoanilino)-N-(3-methylbutyl)acetamide
CID 47117865
4-(4-cyanoanilino)-N,N-dimethylbutanamide
CID 54983863
N-[2-(4-cyanoanilino)ethyl]acetamide
CID 43401184
4-[2-[4-(hydroxymethyl)phenyl]ethylamino]benzonitrile
CID 133455339
4-[2-(propylamino)ethylamino]benzonitrile
CID 62664287
4-[(3-cyano-3-methylbutyl)amino]benzonitrile
CID 65249079
4-[[4-(tetradecylamino)phenyl]diazenyl]benzonitrile
CID 5051990

Frequently Asked Questions

What is the IUPAC name of 4-[(5-hydroxy-4-methylpentyl)amino]benzonitrile?
The IUPAC name of 4-[(5-hydroxy-4-methylpentyl)amino]benzonitrile (CID 103858479) is 4-[(5-hydroxy-4-methylpentyl)amino]benzonitrile.
What is the SMILES notation for 4-[(5-hydroxy-4-methylpentyl)amino]benzonitrile?
The canonical SMILES for 4-[(5-hydroxy-4-methylpentyl)amino]benzonitrile is CC(CO)CCCNc1ccc(C#N)cc1.
What is the InChIKey of 4-[(5-hydroxy-4-methylpentyl)amino]benzonitrile?
The InChIKey is BMRBEDJDECCMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-11(10-16)3-2-8-15-13-6-4-12(9-14)5-7-13/h4-7,11,15-16H,2-3,8,10H2,1H3.
What are the key properties of 4-[(5-hydroxy-4-methylpentyl)amino]benzonitrile?
4-[(5-hydroxy-4-methylpentyl)amino]benzonitrile has a molecular weight of 218.30 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-hydroxy-4-methylpentyl)amino]benzonitrile is sourced from PubChem (CID 103858479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).