5-[(2-hydroxy-5-methylphenyl)methylamino]pentanenitrile

C13H18N2O — CID 115625650

IUPAC5-[(2-hydroxy-5-methylphenyl)methylamino]pentanenitrile
SMILESCc1ccc(O)c(CNCCCCC#N)c1
InChIInChI=1S/C13H18N2O/c1-11-5-6-13(16)12(9-11)10-15-8-4-2-3-7-14/h5-6,9,15-16H,2-4,8,10H2,1H3
InChIKeyVYXSVXJSNBPUTC-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.48
Rot. Bonds6

About 5-[(2-hydroxy-5-methylphenyl)methylamino]pentanenitrile

5-[(2-hydroxy-5-methylphenyl)methylamino]pentanenitrile (PubChem CID 115625650) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 5-[(2-hydroxy-5-methylphenyl)methylamino]pentanenitrile.

Molecular Properties

Compound Name5-[(2-hydroxy-5-methylphenyl)methylamino]pentanenitrile
PubChem CID115625650
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name5-[(2-hydroxy-5-methylphenyl)methylamino]pentanenitrile
SMILESCc1ccc(O)c(CNCCCCC#N)c1
InChIInChI=1S/C13H18N2O/c1-11-5-6-13(16)12(9-11)10-15-8-4-2-3-7-14/h5-6,9,15-16H,2-4,8,10H2,1H3
InChIKeyVYXSVXJSNBPUTC-UHFFFAOYSA-N
XLogP2.48
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 ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(2,4-dimethylphenyl)methylamino]butanenitrile
CID 115231662
2-[[3-(dimethylamino)propylamino]methyl]-4-methylphenol
CID 21057500
5-[(2,4-dihydroxyphenyl)methylamino]pentanenitrile
CID 115614389
3-[(2-hydroxy-5-methylphenyl)methylamino]butanenitrile
CID 104586902
4-methyl-2-[(2-methylsulfanylethylamino)methyl]phenol
CID 63983272
5-[(2-methylphenyl)methylamino]pentanenitrile
CID 60695206
4-methyl-2-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]phenol
CID 63325666
4-methyl-2-[(3-phenoxypropylamino)methyl]phenol
CID 63325396
2-[(2-hydroxy-5-methylphenyl)methylamino]ethane-1,1-diol
CID 101326279
4-methyl-2-[(3-piperidin-1-ylpropylamino)methyl]phenol
CID 55203597
2-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-methylphenol
CID 115625701
4-methyl-2-[[2-(2-methylphenyl)ethylamino]methyl]phenol
CID 78959999

Frequently Asked Questions

What is the IUPAC name of 5-[(2-hydroxy-5-methylphenyl)methylamino]pentanenitrile?
The IUPAC name of 5-[(2-hydroxy-5-methylphenyl)methylamino]pentanenitrile (CID 115625650) is 5-[(2-hydroxy-5-methylphenyl)methylamino]pentanenitrile.
What is the SMILES notation for 5-[(2-hydroxy-5-methylphenyl)methylamino]pentanenitrile?
The canonical SMILES for 5-[(2-hydroxy-5-methylphenyl)methylamino]pentanenitrile is Cc1ccc(O)c(CNCCCCC#N)c1.
What is the InChIKey of 5-[(2-hydroxy-5-methylphenyl)methylamino]pentanenitrile?
The InChIKey is VYXSVXJSNBPUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-11-5-6-13(16)12(9-11)10-15-8-4-2-3-7-14/h5-6,9,15-16H,2-4,8,10H2,1H3.
What are the key properties of 5-[(2-hydroxy-5-methylphenyl)methylamino]pentanenitrile?
5-[(2-hydroxy-5-methylphenyl)methylamino]pentanenitrile has a molecular weight of 218.30 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-hydroxy-5-methylphenyl)methylamino]pentanenitrile is sourced from PubChem (CID 115625650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).