3-(2,4-dimethoxy-3-methylanilino)propanenitrile

C12H16N2O2 — CID 115230671

IUPAC3-(2,4-dimethoxy-3-methylanilino)propanenitrile
SMILESCOc1ccc(NCCC#N)c(OC)c1C
InChIInChI=1S/C12H16N2O2/c1-9-11(15-2)6-5-10(12(9)16-3)14-8-4-7-13/h5-6,14H,4,8H2,1-3H3
InChIKeyKRMBJIYOFVUCEF-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.34
Rot. Bonds5

About 3-(2,4-dimethoxy-3-methylanilino)propanenitrile

3-(2,4-dimethoxy-3-methylanilino)propanenitrile (PubChem CID 115230671) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-(2,4-dimethoxy-3-methylanilino)propanenitrile.

Molecular Properties

Compound Name3-(2,4-dimethoxy-3-methylanilino)propanenitrile
PubChem CID115230671
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name3-(2,4-dimethoxy-3-methylanilino)propanenitrile
SMILESCOc1ccc(NCCC#N)c(OC)c1C
InChIInChI=1S/C12H16N2O2/c1-9-11(15-2)6-5-10(12(9)16-3)14-8-4-7-13/h5-6,14H,4,8H2,1-3H3
InChIKeyKRMBJIYOFVUCEF-UHFFFAOYSA-N
XLogP2.34
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dimethoxy-3,4-dimethylanilino)propanenitrile
CID 115230722
4-(2,4-dimethoxy-3-methylanilino)butan-1-ol
CID 115217383
4-(2,4-dimethoxy-3-methylanilino)butanoic acid
CID 115218452
3-(4-chloro-2-methoxy-5-methylanilino)propanenitrile
CID 43082744
4-(2,4-dimethoxy-3-methylanilino)-2-methylbutanoic acid
CID 115220535
3-(2,4-dimethoxy-3-methylanilino)-2,2-dimethylpropan-1-ol
CID 115135137
5-(5-chloro-2-methoxyanilino)pentanenitrile
CID 60678778
2-[(2,4-dimethoxy-3-methylphenyl)methylamino]acetonitrile
CID 115131002
5-(2,5-dimethoxyanilino)pentanenitrile
CID 60680727
3-(2,4-dibromo-5-methoxyanilino)propanenitrile
CID 103412664
N-[[1-(aminomethyl)cyclopropyl]methyl]-2,4-dimethoxy-3-methylaniline
CID 115243877
N'-(2,4-dimethoxy-3-methylphenyl)-2-propan-2-ylpropane-1,3-diamine
CID 115252337

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxy-3-methylanilino)propanenitrile?
The IUPAC name of 3-(2,4-dimethoxy-3-methylanilino)propanenitrile (CID 115230671) is 3-(2,4-dimethoxy-3-methylanilino)propanenitrile.
What is the SMILES notation for 3-(2,4-dimethoxy-3-methylanilino)propanenitrile?
The canonical SMILES for 3-(2,4-dimethoxy-3-methylanilino)propanenitrile is COc1ccc(NCCC#N)c(OC)c1C.
What is the InChIKey of 3-(2,4-dimethoxy-3-methylanilino)propanenitrile?
The InChIKey is KRMBJIYOFVUCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-9-11(15-2)6-5-10(12(9)16-3)14-8-4-7-13/h5-6,14H,4,8H2,1-3H3.
What are the key properties of 3-(2,4-dimethoxy-3-methylanilino)propanenitrile?
3-(2,4-dimethoxy-3-methylanilino)propanenitrile has a molecular weight of 220.27 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxy-3-methylanilino)propanenitrile is sourced from PubChem (CID 115230671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).