3-[(2-hydroxy-5-methylphenyl)methylamino]butanenitrile

C12H16N2O — CID 104586902

IUPAC3-[(2-hydroxy-5-methylphenyl)methylamino]butanenitrile
SMILESCc1ccc(O)c(CNC(C)CC#N)c1
InChIInChI=1S/C12H16N2O/c1-9-3-4-12(15)11(7-9)8-14-10(2)5-6-13/h3-4,7,10,14-15H,5,8H2,1-2H3
InChIKeyWZKRBYIYHMMRLR-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.09
Rot. Bonds4

About 3-[(2-hydroxy-5-methylphenyl)methylamino]butanenitrile

3-[(2-hydroxy-5-methylphenyl)methylamino]butanenitrile (PubChem CID 104586902) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 3-[(2-hydroxy-5-methylphenyl)methylamino]butanenitrile.

Molecular Properties

Compound Name3-[(2-hydroxy-5-methylphenyl)methylamino]butanenitrile
PubChem CID104586902
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name3-[(2-hydroxy-5-methylphenyl)methylamino]butanenitrile
SMILESCc1ccc(O)c(CNC(C)CC#N)c1
InChIInChI=1S/C12H16N2O/c1-9-3-4-12(15)11(7-9)8-14-10(2)5-6-13/h3-4,7,10,14-15H,5,8H2,1-2H3
InChIKeyWZKRBYIYHMMRLR-UHFFFAOYSA-N
XLogP2.09
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-4-methylphenol
CID 95379080
3-[(2-fluoro-5-methylphenyl)methylamino]butanenitrile
CID 104586862
4-methyl-2-[(3-methylbutan-2-ylamino)methyl]phenol
CID 63327011
4-methyl-2-[[1-(2-methylphenyl)propan-2-ylamino]methyl]phenol
CID 63324431
3-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]butanenitrile
CID 104586935
5-[(2-hydroxy-5-methylphenyl)methylamino]pentanenitrile
CID 115625650
2-[[1-(3-hydroxyphenyl)ethylamino]methyl]-4-methylphenol
CID 63324815
4-methyl-2-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]phenol
CID 81360761
2-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-4-methylphenol
CID 55205892
2-[(2-hydroxy-5-methylphenyl)methylamino]-N-methylpropanamide
CID 63324695
2-[[1-(4-ethylphenyl)ethylamino]methyl]-4-methylphenol
CID 63327164
methyl 2-[(2-hydroxy-5-methylphenyl)methylamino]-3-methylbutanoate
CID 63327146

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-5-methylphenyl)methylamino]butanenitrile?
The IUPAC name of 3-[(2-hydroxy-5-methylphenyl)methylamino]butanenitrile (CID 104586902) is 3-[(2-hydroxy-5-methylphenyl)methylamino]butanenitrile.
What is the SMILES notation for 3-[(2-hydroxy-5-methylphenyl)methylamino]butanenitrile?
The canonical SMILES for 3-[(2-hydroxy-5-methylphenyl)methylamino]butanenitrile is Cc1ccc(O)c(CNC(C)CC#N)c1.
What is the InChIKey of 3-[(2-hydroxy-5-methylphenyl)methylamino]butanenitrile?
The InChIKey is WZKRBYIYHMMRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-9-3-4-12(15)11(7-9)8-14-10(2)5-6-13/h3-4,7,10,14-15H,5,8H2,1-2H3.
What are the key properties of 3-[(2-hydroxy-5-methylphenyl)methylamino]butanenitrile?
3-[(2-hydroxy-5-methylphenyl)methylamino]butanenitrile has a molecular weight of 204.27 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-5-methylphenyl)methylamino]butanenitrile is sourced from PubChem (CID 104586902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).