2-[(4-methoxy-3,5-dimethylanilino)methyl]-3-methylbutanenitrile

C15H22N2O — CID 115254301

IUPAC2-[(4-methoxy-3,5-dimethylanilino)methyl]-3-methylbutanenitrile
SMILESCOc1c(C)cc(NCC(C#N)C(C)C)cc1C
InChIInChI=1S/C15H22N2O/c1-10(2)13(8-16)9-17-14-6-11(3)15(18-5)12(4)7-14/h6-7,10,13,17H,9H2,1-5H3
InChIKeyLSGBHYYIQMGIFA-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.52
Rot. Bonds5

About 2-[(4-methoxy-3,5-dimethylanilino)methyl]-3-methylbutanenitrile

2-[(4-methoxy-3,5-dimethylanilino)methyl]-3-methylbutanenitrile (PubChem CID 115254301) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-[(4-methoxy-3,5-dimethylanilino)methyl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[(4-methoxy-3,5-dimethylanilino)methyl]-3-methylbutanenitrile
PubChem CID115254301
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name2-[(4-methoxy-3,5-dimethylanilino)methyl]-3-methylbutanenitrile
SMILESCOc1c(C)cc(NCC(C#N)C(C)C)cc1C
InChIInChI=1S/C15H22N2O/c1-10(2)13(8-16)9-17-14-6-11(3)15(18-5)12(4)7-14/h6-7,10,13,17H,9H2,1-5H3
InChIKeyLSGBHYYIQMGIFA-UHFFFAOYSA-N
XLogP3.52
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[(3-bromo-4-methoxyanilino)methyl]-3-methylbutanenitrile
CID 115254230
3-methyl-2-[(2,4,5-trimethylanilino)methyl]butanenitrile
CID 115254260
3-methyl-2-[(2,3,5,6-tetramethylanilino)methyl]butanenitrile
CID 115254234
2-amino-3-(4-methoxy-3,5-dimethylanilino)propan-1-ol
CID 115120343
N'-(4-methoxy-3,5-dimethylphenyl)methanediamine
CID 115225476
2-[[2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]amino]propanenitrile
CID 115130700
3-(4-bromo-3,5-dimethylanilino)-2-methylpropanenitrile
CID 107573585
methyl 3-hydroxy-4-(4-methoxy-3,5-dimethylanilino)butanoate
CID 115123244
2-[(4-tert-butyl-2-methylanilino)methyl]-3-methylbutanenitrile
CID 115254278
2-[[(4-methoxy-2,5-dimethylphenyl)methylamino]methyl]-3-methylbutanenitrile
CID 115254466
2-(4-methoxy-3,5-dimethylanilino)acetaldehyde
CID 115222701
3-methyl-2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanenitrile
CID 115254302

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3,5-dimethylanilino)methyl]-3-methylbutanenitrile?
The IUPAC name of 2-[(4-methoxy-3,5-dimethylanilino)methyl]-3-methylbutanenitrile (CID 115254301) is 2-[(4-methoxy-3,5-dimethylanilino)methyl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[(4-methoxy-3,5-dimethylanilino)methyl]-3-methylbutanenitrile?
The canonical SMILES for 2-[(4-methoxy-3,5-dimethylanilino)methyl]-3-methylbutanenitrile is COc1c(C)cc(NCC(C#N)C(C)C)cc1C.
What is the InChIKey of 2-[(4-methoxy-3,5-dimethylanilino)methyl]-3-methylbutanenitrile?
The InChIKey is LSGBHYYIQMGIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-10(2)13(8-16)9-17-14-6-11(3)15(18-5)12(4)7-14/h6-7,10,13,17H,9H2,1-5H3.
What are the key properties of 2-[(4-methoxy-3,5-dimethylanilino)methyl]-3-methylbutanenitrile?
2-[(4-methoxy-3,5-dimethylanilino)methyl]-3-methylbutanenitrile has a molecular weight of 246.35 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3,5-dimethylanilino)methyl]-3-methylbutanenitrile is sourced from PubChem (CID 115254301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).