4-(ethoxyamino)-3-methylbenzonitrile

C10H12N2O — CID 123976068

IUPAC4-(ethoxyamino)-3-methylbenzonitrile
SMILESCCONc1ccc(C#N)cc1C
InChIInChI=1S/C10H12N2O/c1-3-13-12-10-5-4-9(7-11)6-8(10)2/h4-6,12H,3H2,1-2H3
InChIKeyNFNIIYLYVJQBEI-UHFFFAOYSA-N
MW176.22 g/mol
LogP2.23
Rot. Bonds3

About 4-(ethoxyamino)-3-methylbenzonitrile

4-(ethoxyamino)-3-methylbenzonitrile (PubChem CID 123976068) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 4-(ethoxyamino)-3-methylbenzonitrile.

Molecular Properties

Compound Name4-(ethoxyamino)-3-methylbenzonitrile
PubChem CID123976068
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name4-(ethoxyamino)-3-methylbenzonitrile
SMILESCCONc1ccc(C#N)cc1C
InChIInChI=1S/C10H12N2O/c1-3-13-12-10-5-4-9(7-11)6-8(10)2/h4-6,12H,3H2,1-2H3
InChIKeyNFNIIYLYVJQBEI-UHFFFAOYSA-N
XLogP2.23
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-(methylamino)benzonitrile
CID 23343732
3-methyl-4-(2,2,2-trifluoroethylamino)benzonitrile
CID 60930131
3-methyl-4-(2-methylpentan-3-ylamino)benzonitrile
CID 61472529
4-(4-methoxy-2-methylanilino)-3-methylbenzonitrile
CID 55129912
2-(4-cyano-2-methylanilino)-N,N-dimethylacetamide
CID 60929299
5-cyano-N-ethoxy-2-methylbenzenesulfonamide
CID 64973950
methoxyethane;4-methoxy-3-methylbenzonitrile
CID 142549662
3-methyl-4-(2-methylsulfanylethylamino)benzonitrile
CID 63965457
4-(1-aminopropan-2-ylamino)-3-methylbenzonitrile
CID 63733387
3-(ethylamino)-4-methylbenzonitrile
CID 62105760
4-amino-3-methylbenzonitrile
CID 7010316
3-methyl-4-(pyridin-2-ylmethylamino)benzonitrile
CID 60930495

Frequently Asked Questions

What is the IUPAC name of 4-(ethoxyamino)-3-methylbenzonitrile?
The IUPAC name of 4-(ethoxyamino)-3-methylbenzonitrile (CID 123976068) is 4-(ethoxyamino)-3-methylbenzonitrile.
What is the SMILES notation for 4-(ethoxyamino)-3-methylbenzonitrile?
The canonical SMILES for 4-(ethoxyamino)-3-methylbenzonitrile is CCONc1ccc(C#N)cc1C.
What is the InChIKey of 4-(ethoxyamino)-3-methylbenzonitrile?
The InChIKey is NFNIIYLYVJQBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c1-3-13-12-10-5-4-9(7-11)6-8(10)2/h4-6,12H,3H2,1-2H3.
What are the key properties of 4-(ethoxyamino)-3-methylbenzonitrile?
4-(ethoxyamino)-3-methylbenzonitrile has a molecular weight of 176.22 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethoxyamino)-3-methylbenzonitrile is sourced from PubChem (CID 123976068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).