2-(3-chloro-4-ethoxyphenyl)-2-(methylamino)acetonitrile

C11H13ClN2O — CID 116955010

IUPAC2-(3-chloro-4-ethoxyphenyl)-2-(methylamino)acetonitrile
SMILESCCOc1ccc(C(C#N)NC)cc1Cl
InChIInChI=1S/C11H13ClN2O/c1-3-15-11-5-4-8(6-9(11)12)10(7-13)14-2/h4-6,10,14H,3H2,1-2H3
InChIKeyYJKIGFKJPKWISA-UHFFFAOYSA-N
MW224.69 g/mol
LogP2.52
Rot. Bonds4

About 2-(3-chloro-4-ethoxyphenyl)-2-(methylamino)acetonitrile

2-(3-chloro-4-ethoxyphenyl)-2-(methylamino)acetonitrile (PubChem CID 116955010) has the molecular formula C11H13ClN2O and a molecular weight of 224.69 g/mol. Its IUPAC name is 2-(3-chloro-4-ethoxyphenyl)-2-(methylamino)acetonitrile.

Molecular Properties

Compound Name2-(3-chloro-4-ethoxyphenyl)-2-(methylamino)acetonitrile
PubChem CID116955010
Molecular FormulaC11H13ClN2O
Molecular Weight224.69 g/mol
Exact Mass224.07
IUPAC Name2-(3-chloro-4-ethoxyphenyl)-2-(methylamino)acetonitrile
SMILESCCOc1ccc(C(C#N)NC)cc1Cl
InChIInChI=1S/C11H13ClN2O/c1-3-15-11-5-4-8(6-9(11)12)10(7-13)14-2/h4-6,10,14H,3H2,1-2H3
InChIKeyYJKIGFKJPKWISA-UHFFFAOYSA-N
XLogP2.52
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3-chloro-4-ethoxyphenyl)-2-(methylamino)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-ethoxy-3-methylphenyl)-2-(methylamino)acetonitrile
CID 116955008
(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)acetonitrile
CID 28899008
1-(3-chloro-4-ethoxyphenyl)-N,N'-dimethylethane-1,2-diamine
CID 116947925
1-(3-chloro-4-ethoxyphenyl)-N,N'-dimethylpropane-1,3-diamine
CID 116948562
1-(3-chloro-4-ethoxyphenyl)-N,2-dimethylpropane-1,3-diamine
CID 116948719
(1R)-1-(3-chloro-4-ethoxyphenyl)ethanamine
CID 51396913
1-(3-chloro-4-ethoxyphenyl)ethanol
CID 82076442
2-(2-ethoxyphenyl)-2-(methylamino)acetonitrile
CID 43114978
1-(3-chloro-4-ethoxyphenyl)propan-1-ol
CID 82629836
1-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclopropane-1-carbonitrile
CID 116942954
(3-chloro-4-ethoxyphenyl)-methoxymethanamine
CID 116947279
2-(3-chloro-4-ethoxyphenyl)butan-1-ol
CID 116964115

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-ethoxyphenyl)-2-(methylamino)acetonitrile?
The IUPAC name of 2-(3-chloro-4-ethoxyphenyl)-2-(methylamino)acetonitrile (CID 116955010) is 2-(3-chloro-4-ethoxyphenyl)-2-(methylamino)acetonitrile.
What is the SMILES notation for 2-(3-chloro-4-ethoxyphenyl)-2-(methylamino)acetonitrile?
The canonical SMILES for 2-(3-chloro-4-ethoxyphenyl)-2-(methylamino)acetonitrile is CCOc1ccc(C(C#N)NC)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-ethoxyphenyl)-2-(methylamino)acetonitrile?
The InChIKey is YJKIGFKJPKWISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O/c1-3-15-11-5-4-8(6-9(11)12)10(7-13)14-2/h4-6,10,14H,3H2,1-2H3.
What are the key properties of 2-(3-chloro-4-ethoxyphenyl)-2-(methylamino)acetonitrile?
2-(3-chloro-4-ethoxyphenyl)-2-(methylamino)acetonitrile has a molecular weight of 224.69 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-ethoxyphenyl)-2-(methylamino)acetonitrile is sourced from PubChem (CID 116955010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).