2-methyl-2-(3,4,5-trimethoxyanilino)propanenitrile

C13H18N2O3 — CID 94690084

IUPAC2-methyl-2-(3,4,5-trimethoxyanilino)propanenitrile
SMILESCOc1cc(NC(C)(C)C#N)cc(OC)c1OC
InChIInChI=1S/C13H18N2O3/c1-13(2,8-14)15-9-6-10(16-3)12(18-5)11(7-9)17-4/h6-7,15H,1-5H3
InChIKeyBSUOKLJWKXMQMQ-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.43
Rot. Bonds5

About 2-methyl-2-(3,4,5-trimethoxyanilino)propanenitrile

2-methyl-2-(3,4,5-trimethoxyanilino)propanenitrile (PubChem CID 94690084) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-methyl-2-(3,4,5-trimethoxyanilino)propanenitrile.

Molecular Properties

Compound Name2-methyl-2-(3,4,5-trimethoxyanilino)propanenitrile
PubChem CID94690084
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-methyl-2-(3,4,5-trimethoxyanilino)propanenitrile
SMILESCOc1cc(NC(C)(C)C#N)cc(OC)c1OC
InChIInChI=1S/C13H18N2O3/c1-13(2,8-14)15-9-6-10(16-3)12(18-5)11(7-9)17-4/h6-7,15H,1-5H3
InChIKeyBSUOKLJWKXMQMQ-UHFFFAOYSA-N
XLogP2.43
TPSA63.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-5-(3,4,5-trimethoxyanilino)pentanenitrile
CID 65257056
2-(2,4-dimethoxyanilino)-2-methylpropanenitrile
CID 82127644
2-(5-bromo-2-methoxyanilino)-2-methylpropanenitrile
CID 115128977
2-(5-fluoro-2-methoxyanilino)-2-methylpropanenitrile
CID 115128962
1-N,2-N-bis(3,4,5-trimethoxyphenyl)benzene-1,2-diamine
CID 171934003
2-(3,4,5-trimethoxyanilino)ethanol
CID 28571961
2-[(3,4,5-trimethoxyanilino)methyl]benzonitrile
CID 43825981
N-(2-cyanobutan-2-yl)-3,4,5-trimethoxybenzamide
CID 51089527
2-methyl-2-(3-methylanilino)propanenitrile
CID 60719838
2-(4-chloroanilino)-2-methylpropanenitrile
CID 60719830
3,3-diethoxy-2-methyl-2-(3,4,5-trimethoxyphenyl)propanenitrile
CID 23349313
2-[(3,4-dimethoxyphenyl)methylamino]-2-methylpropanenitrile
CID 28702633

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3,4,5-trimethoxyanilino)propanenitrile?
The IUPAC name of 2-methyl-2-(3,4,5-trimethoxyanilino)propanenitrile (CID 94690084) is 2-methyl-2-(3,4,5-trimethoxyanilino)propanenitrile.
What is the SMILES notation for 2-methyl-2-(3,4,5-trimethoxyanilino)propanenitrile?
The canonical SMILES for 2-methyl-2-(3,4,5-trimethoxyanilino)propanenitrile is COc1cc(NC(C)(C)C#N)cc(OC)c1OC.
What is the InChIKey of 2-methyl-2-(3,4,5-trimethoxyanilino)propanenitrile?
The InChIKey is BSUOKLJWKXMQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-13(2,8-14)15-9-6-10(16-3)12(18-5)11(7-9)17-4/h6-7,15H,1-5H3.
What are the key properties of 2-methyl-2-(3,4,5-trimethoxyanilino)propanenitrile?
2-methyl-2-(3,4,5-trimethoxyanilino)propanenitrile has a molecular weight of 250.30 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3,4,5-trimethoxyanilino)propanenitrile is sourced from PubChem (CID 94690084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).