2-(5-tert-butyl-2-methoxy-N-methylanilino)propanenitrile

C15H22N2O — CID 115129971

IUPAC2-(5-tert-butyl-2-methoxy-N-methylanilino)propanenitrile
SMILESCOc1ccc(C(C)(C)C)cc1N(C)C(C)C#N
InChIInChI=1S/C15H22N2O/c1-11(10-16)17(5)13-9-12(15(2,3)4)7-8-14(13)18-6/h7-9,11H,1-6H3
InChIKeyYJBWITIZVUTDML-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.34
Rot. Bonds3

About 2-(5-tert-butyl-2-methoxy-N-methylanilino)propanenitrile

2-(5-tert-butyl-2-methoxy-N-methylanilino)propanenitrile (PubChem CID 115129971) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-(5-tert-butyl-2-methoxy-N-methylanilino)propanenitrile.

Molecular Properties

Compound Name2-(5-tert-butyl-2-methoxy-N-methylanilino)propanenitrile
PubChem CID115129971
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name2-(5-tert-butyl-2-methoxy-N-methylanilino)propanenitrile
SMILESCOc1ccc(C(C)(C)C)cc1N(C)C(C)C#N
InChIInChI=1S/C15H22N2O/c1-11(10-16)17(5)13-9-12(15(2,3)4)7-8-14(13)18-6/h7-9,11H,1-6H3
InChIKeyYJBWITIZVUTDML-UHFFFAOYSA-N
XLogP3.34
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(5-tert-butyl-2-methoxy-N-methylanilino)propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-fluoro-2-methoxy-N-methylanilino)propanenitrile
CID 115129963
2-(5-tert-butyl-2-methoxyphenyl)propanenitrile
CID 82079061
2-(2,5-dimethoxy-N-methyl-4-methylsulfanylanilino)propanenitrile
CID 115130098
2-(5-chloro-2-methoxy-N,4-dimethylanilino)propanenitrile
CID 115130001
5-tert-butyl-2-methoxy-N-(methoxymethyl)-N-methylaniline
CID 115258334
1-(5-tert-butyl-2-methoxyphenyl)-1,3-dimethylurea
CID 115168970
1-(5-tert-butyl-2-methoxyphenyl)-N,N-dimethylethanamine
CID 116914596
cerium(4+);tetrakis(N,5-ditert-butyl-2-methoxy-N-oxidoaniline)
CID 139163937
5-tert-butyl-N-(2-chloroethyl)-2-methoxy-N-methylaniline
CID 115214686
N-(5-tert-butyl-2-methoxyphenyl)-N-methylcarbamoyl bromide
CID 115193389
(5-tert-butyl-2-methoxyphenyl)methyl-methylcyanamide
CID 117043311
N-(5-tert-butyl-2-methoxyphenyl)-2-hydroxy-N-methylacetamide
CID 115139672

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-2-methoxy-N-methylanilino)propanenitrile?
The IUPAC name of 2-(5-tert-butyl-2-methoxy-N-methylanilino)propanenitrile (CID 115129971) is 2-(5-tert-butyl-2-methoxy-N-methylanilino)propanenitrile.
What is the SMILES notation for 2-(5-tert-butyl-2-methoxy-N-methylanilino)propanenitrile?
The canonical SMILES for 2-(5-tert-butyl-2-methoxy-N-methylanilino)propanenitrile is COc1ccc(C(C)(C)C)cc1N(C)C(C)C#N.
What is the InChIKey of 2-(5-tert-butyl-2-methoxy-N-methylanilino)propanenitrile?
The InChIKey is YJBWITIZVUTDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-11(10-16)17(5)13-9-12(15(2,3)4)7-8-14(13)18-6/h7-9,11H,1-6H3.
What are the key properties of 2-(5-tert-butyl-2-methoxy-N-methylanilino)propanenitrile?
2-(5-tert-butyl-2-methoxy-N-methylanilino)propanenitrile has a molecular weight of 246.35 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-2-methoxy-N-methylanilino)propanenitrile is sourced from PubChem (CID 115129971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).