3-(2-ethoxyanilino)propanenitrile

C11H14N2O — CID 7100

IUPAC3-(2-ethoxyanilino)propanenitrile
SMILESCCOc1ccccc1NCCC#N
InChIInChI=1S/C11H14N2O/c1-2-14-11-7-4-3-6-10(11)13-9-5-8-12/h3-4,6-7,13H,2,5,9H2,1H3
InChIKeyVATFTWNXRDYZLE-UHFFFAOYSA-N
MW190.25 g/mol
LogP2.41
Rot. Bonds5

About 3-(2-ethoxyanilino)propanenitrile

3-(2-ethoxyanilino)propanenitrile (PubChem CID 7100) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is 3-(2-ethoxyanilino)propanenitrile.

Molecular Properties

Compound Name3-(2-ethoxyanilino)propanenitrile
PubChem CID7100
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name3-(2-ethoxyanilino)propanenitrile
SMILESCCOc1ccccc1NCCC#N
InChIInChI=1S/C11H14N2O/c1-2-14-11-7-4-3-6-10(11)13-9-5-8-12/h3-4,6-7,13H,2,5,9H2,1H3
InChIKeyVATFTWNXRDYZLE-UHFFFAOYSA-N
XLogP2.41
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-N-(2-fluoroethyl)aniline
CID 80699443
2-ethoxy-N-nonylaniline
CID 43129179
4-(2-ethoxyanilino)-2-methylbutan-2-ol
CID 79359575
3-(2-ethoxyphenoxy)propanenitrile
CID 2345484
N-[2-(2-ethoxyanilino)ethyl]acetamide
CID 103604124
3-(2-ethoxyanilino)propanamide
CID 43131857
2-ethoxy-N-[4-(2-methylphenoxy)butyl]aniline
CID 82096107
3-(2-ethoxyphenyl)propanenitrile
CID 53434291
N'-(2-ethoxyphenyl)-N-heptylethane-1,2-diamine
CID 54807395
1-[(2-ethoxyanilino)methyl]cyclobutan-1-ol
CID 131701664
2-ethoxy-N-[2-(2-propan-2-ylphenoxy)ethyl]aniline
CID 54798096
5-[(2-ethoxyanilino)methyl]thiophene-2-carbonitrile
CID 113250104

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyanilino)propanenitrile?
The IUPAC name of 3-(2-ethoxyanilino)propanenitrile (CID 7100) is 3-(2-ethoxyanilino)propanenitrile.
What is the SMILES notation for 3-(2-ethoxyanilino)propanenitrile?
The canonical SMILES for 3-(2-ethoxyanilino)propanenitrile is CCOc1ccccc1NCCC#N.
What is the InChIKey of 3-(2-ethoxyanilino)propanenitrile?
The InChIKey is VATFTWNXRDYZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O/c1-2-14-11-7-4-3-6-10(11)13-9-5-8-12/h3-4,6-7,13H,2,5,9H2,1H3.
What are the key properties of 3-(2-ethoxyanilino)propanenitrile?
3-(2-ethoxyanilino)propanenitrile has a molecular weight of 190.25 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyanilino)propanenitrile is sourced from PubChem (CID 7100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).