3-(4-ethoxyanilino)-2-methylpropanenitrile

C12H16N2O — CID 43245379

IUPAC3-(4-ethoxyanilino)-2-methylpropanenitrile
SMILESCCOc1ccc(NCC(C)C#N)cc1
InChIInChI=1S/C12H16N2O/c1-3-15-12-6-4-11(5-7-12)14-9-10(2)8-13/h4-7,10,14H,3,9H2,1-2H3
InChIKeyOYOFPCUXZHAYJG-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.66
Rot. Bonds5

About 3-(4-ethoxyanilino)-2-methylpropanenitrile

3-(4-ethoxyanilino)-2-methylpropanenitrile (PubChem CID 43245379) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 3-(4-ethoxyanilino)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(4-ethoxyanilino)-2-methylpropanenitrile
PubChem CID43245379
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name3-(4-ethoxyanilino)-2-methylpropanenitrile
SMILESCCOc1ccc(NCC(C)C#N)cc1
InChIInChI=1S/C12H16N2O/c1-3-15-12-6-4-11(5-7-12)14-9-10(2)8-13/h4-7,10,14H,3,9H2,1-2H3
InChIKeyOYOFPCUXZHAYJG-UHFFFAOYSA-N
XLogP2.66
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.66
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-methyl-3-(4-propylanilino)propanenitrile
CID 43243989
1-N-(4-ethoxyphenyl)-3-methylbutane-1,2-diamine
CID 83961932
4-(4-ethoxyanilino)butanenitrile
CID 28569601
methyl 3-(4-ethoxyanilino)-2-methylpropanoate
CID 43538385
N-[2-(4-tert-butylphenoxy)propyl]-4-ethoxyaniline
CID 54796469
4-ethoxy-N-[2-(4-ethylphenoxy)propyl]aniline
CID 54796515
(2S)-1-(4-ethoxyanilino)-3-[(2R)-3-(4-ethoxyanilino)-2-hydroxypropyl]sulfanylpropan-2-ol
CID 7230989
methyl 2-bromo-3-(4-ethoxyanilino)propanoate
CID 103231740
diethyl 2-[(4-ethoxyanilino)methyl]propanedioate
CID 10244822
N-but-2-ynyl-4-ethoxyaniline
CID 62312314
2-bromo-2-(4-ethoxyphenyl)acetonitrile
CID 83086822
4-ethoxy-N-[2-[4-(2-methylpropyl)phenyl]propyl]aniline
CID 54852912

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyanilino)-2-methylpropanenitrile?
The IUPAC name of 3-(4-ethoxyanilino)-2-methylpropanenitrile (CID 43245379) is 3-(4-ethoxyanilino)-2-methylpropanenitrile.
What is the SMILES notation for 3-(4-ethoxyanilino)-2-methylpropanenitrile?
The canonical SMILES for 3-(4-ethoxyanilino)-2-methylpropanenitrile is CCOc1ccc(NCC(C)C#N)cc1.
What is the InChIKey of 3-(4-ethoxyanilino)-2-methylpropanenitrile?
The InChIKey is OYOFPCUXZHAYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-3-15-12-6-4-11(5-7-12)14-9-10(2)8-13/h4-7,10,14H,3,9H2,1-2H3.
What are the key properties of 3-(4-ethoxyanilino)-2-methylpropanenitrile?
3-(4-ethoxyanilino)-2-methylpropanenitrile has a molecular weight of 204.27 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyanilino)-2-methylpropanenitrile is sourced from PubChem (CID 43245379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).