4-[(2-methoxy-4,6-dimethylphenyl)methyl-methylamino]butanenitrile

C15H22N2O — CID 115231844

IUPAC4-[(2-methoxy-4,6-dimethylphenyl)methyl-methylamino]butanenitrile
SMILESCOc1cc(C)cc(C)c1CN(C)CCCC#N
InChIInChI=1S/C15H22N2O/c1-12-9-13(2)14(15(10-12)18-4)11-17(3)8-6-5-7-16/h9-10H,5-6,8,11H2,1-4H3
InChIKeyLUWFVHMNXNNGQF-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.05
Rot. Bonds6

About 4-[(2-methoxy-4,6-dimethylphenyl)methyl-methylamino]butanenitrile

4-[(2-methoxy-4,6-dimethylphenyl)methyl-methylamino]butanenitrile (PubChem CID 115231844) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 4-[(2-methoxy-4,6-dimethylphenyl)methyl-methylamino]butanenitrile.

Molecular Properties

Compound Name4-[(2-methoxy-4,6-dimethylphenyl)methyl-methylamino]butanenitrile
PubChem CID115231844
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name4-[(2-methoxy-4,6-dimethylphenyl)methyl-methylamino]butanenitrile
SMILESCOc1cc(C)cc(C)c1CN(C)CCCC#N
InChIInChI=1S/C15H22N2O/c1-12-9-13(2)14(15(10-12)18-4)11-17(3)8-6-5-7-16/h9-10H,5-6,8,11H2,1-4H3
InChIKeyLUWFVHMNXNNGQF-UHFFFAOYSA-N
XLogP3.05
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(2-methoxy-4,5-dimethylphenyl)methyl-methylamino]butanenitrile
CID 115231797
4-[(2-methoxy-3,5-dimethylphenyl)methyl-methylamino]butanenitrile
CID 115231823
1-N-[(2-methoxy-4,6-dimethylphenyl)methyl]-1-N-methylpentane-1,4-diamine
CID 115203955
4-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]butanenitrile
CID 115231812
4-(2-methoxy-N,4,6-trimethylanilino)butanenitrile
CID 115231605
(2-methoxy-4,6-dimethylphenyl)methyl-methylcyanamide
CID 117043386
4-[(2-methoxy-4,6-dimethylphenyl)methyl-methylamino]-3-oxobutanenitrile
CID 117038494
4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]butanenitrile
CID 115231827
3-[methyl-[(2,4,6-trimethoxyphenyl)methyl]amino]propanenitrile
CID 115231000
4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl-methylamino]butanenitrile
CID 115232083
N'-[2-(2-methoxy-4,6-dimethylphenyl)ethyl]-N'-methylbutane-1,4-diamine
CID 115201544
N'-[(2-methoxy-4,6-dimethylphenyl)methyl]-N'-methyloxamide
CID 115191999

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxy-4,6-dimethylphenyl)methyl-methylamino]butanenitrile?
The IUPAC name of 4-[(2-methoxy-4,6-dimethylphenyl)methyl-methylamino]butanenitrile (CID 115231844) is 4-[(2-methoxy-4,6-dimethylphenyl)methyl-methylamino]butanenitrile.
What is the SMILES notation for 4-[(2-methoxy-4,6-dimethylphenyl)methyl-methylamino]butanenitrile?
The canonical SMILES for 4-[(2-methoxy-4,6-dimethylphenyl)methyl-methylamino]butanenitrile is COc1cc(C)cc(C)c1CN(C)CCCC#N.
What is the InChIKey of 4-[(2-methoxy-4,6-dimethylphenyl)methyl-methylamino]butanenitrile?
The InChIKey is LUWFVHMNXNNGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-12-9-13(2)14(15(10-12)18-4)11-17(3)8-6-5-7-16/h9-10H,5-6,8,11H2,1-4H3.
What are the key properties of 4-[(2-methoxy-4,6-dimethylphenyl)methyl-methylamino]butanenitrile?
4-[(2-methoxy-4,6-dimethylphenyl)methyl-methylamino]butanenitrile has a molecular weight of 246.35 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxy-4,6-dimethylphenyl)methyl-methylamino]butanenitrile is sourced from PubChem (CID 115231844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).