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

C14H20N2O — CID 103859641

IUPAC4-[[(5-hydroxy-4-methylpentyl)amino]methyl]benzonitrile
SMILESCC(CO)CCCNCc1ccc(C#N)cc1
InChIInChI=1S/C14H20N2O/c1-12(11-17)3-2-8-16-10-14-6-4-13(9-15)5-7-14/h4-7,12,16-17H,2-3,8,10-11H2,1H3
InChIKeySNCDMYCYCAHTJQ-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.06
Rot. Bonds7

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

4-[[(5-hydroxy-4-methylpentyl)amino]methyl]benzonitrile (PubChem CID 103859641) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 4-[[(5-hydroxy-4-methylpentyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(5-hydroxy-4-methylpentyl)amino]methyl]benzonitrile
PubChem CID103859641
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name4-[[(5-hydroxy-4-methylpentyl)amino]methyl]benzonitrile
SMILESCC(CO)CCCNCc1ccc(C#N)cc1
InChIInChI=1S/C14H20N2O/c1-12(11-17)3-2-8-16-10-14-6-4-13(9-15)5-7-14/h4-7,12,16-17H,2-3,8,10-11H2,1H3
InChIKeySNCDMYCYCAHTJQ-UHFFFAOYSA-N
XLogP2.06
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.06
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-[[[(3S)-3-hydroxybutyl]amino]methyl]benzonitrile
CID 96500057
2-methyl-5-[(4-nitrophenyl)methylamino]pentan-1-ol
CID 103859631
4-[(5-hydroxypentylamino)methyl]benzonitrile
CID 62228646
2-methyl-5-[[4-(3-methylbutoxy)phenyl]methylamino]pentan-1-ol
CID 103859561
4-[(3-methylhex-5-enylamino)methyl]benzonitrile
CID 134232628
5-[(3-bromo-4-methylphenyl)methylamino]-2-methylpentan-1-ol
CID 113344574
5-[(3-chloro-4-methylphenyl)methylamino]-2-methylpentan-1-ol
CID 106833862
5-[(4-fluoro-3-methylphenyl)methylamino]-2-methylpentan-1-ol
CID 113340247
4-[(3-methylsulfonylpropylamino)methyl]benzonitrile
CID 54906284
2-methyl-5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol
CID 103859629
4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzonitrile
CID 79254098

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-hydroxy-4-methylpentyl)amino]methyl]benzonitrile?
The IUPAC name of 4-[[(5-hydroxy-4-methylpentyl)amino]methyl]benzonitrile (CID 103859641) is 4-[[(5-hydroxy-4-methylpentyl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(5-hydroxy-4-methylpentyl)amino]methyl]benzonitrile?
The canonical SMILES for 4-[[(5-hydroxy-4-methylpentyl)amino]methyl]benzonitrile is CC(CO)CCCNCc1ccc(C#N)cc1.
What is the InChIKey of 4-[[(5-hydroxy-4-methylpentyl)amino]methyl]benzonitrile?
The InChIKey is SNCDMYCYCAHTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-12(11-17)3-2-8-16-10-14-6-4-13(9-15)5-7-14/h4-7,12,16-17H,2-3,8,10-11H2,1H3.
What are the key properties of 4-[[(5-hydroxy-4-methylpentyl)amino]methyl]benzonitrile?
4-[[(5-hydroxy-4-methylpentyl)amino]methyl]benzonitrile has a molecular weight of 232.33 g/mol, XLogP of 2.06, 7 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]methyl]benzonitrile is sourced from PubChem (CID 103859641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).