4-chloro-2-[2-methoxyethyl(propan-2-yl)amino]benzonitrile

C13H17ClN2O — CID 82947935

IUPAC4-chloro-2-[2-methoxyethyl(propan-2-yl)amino]benzonitrile
SMILESCOCCN(c1cc(Cl)ccc1C#N)C(C)C
InChIInChI=1S/C13H17ClN2O/c1-10(2)16(6-7-17-3)13-8-12(14)5-4-11(13)9-15/h4-5,8,10H,6-7H2,1-3H3
InChIKeyJKKWAUQYZZIQHE-UHFFFAOYSA-N
MW252.74 g/mol
LogP3.07
Rot. Bonds5

About 4-chloro-2-[2-methoxyethyl(propan-2-yl)amino]benzonitrile

4-chloro-2-[2-methoxyethyl(propan-2-yl)amino]benzonitrile (PubChem CID 82947935) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is 4-chloro-2-[2-methoxyethyl(propan-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[2-methoxyethyl(propan-2-yl)amino]benzonitrile
PubChem CID82947935
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name4-chloro-2-[2-methoxyethyl(propan-2-yl)amino]benzonitrile
SMILESCOCCN(c1cc(Cl)ccc1C#N)C(C)C
InChIInChI=1S/C13H17ClN2O/c1-10(2)16(6-7-17-3)13-8-12(14)5-4-11(13)9-15/h4-5,8,10H,6-7H2,1-3H3
InChIKeyJKKWAUQYZZIQHE-UHFFFAOYSA-N
XLogP3.07
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-chloro-2-[2-methoxyethyl(propan-2-yl)amino]benzonitrile 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

4-chloro-2-[ethyl(1-methoxypropan-2-yl)amino]benzonitrile
CID 63092721
3-[2-methoxyethyl(propan-2-yl)amino]pyridine-4-carbonitrile
CID 82948128
5-chloro-2-(ethylaminomethyl)-N-(2-methoxyethyl)-N-propan-2-ylaniline
CID 114853034
4-chloro-2-[2-methoxyethyl(propan-2-yl)amino]benzaldehyde
CID 114844506
5-(bromomethyl)-2-[2-methoxyethyl(propan-2-yl)amino]benzonitrile
CID 114063624
2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzonitrile
CID 82948697
2-chloro-4-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzonitrile
CID 62946990
ethyl 2-[5-chloro-2-cyano-N-(2-methoxyethyl)anilino]acetate
CID 63093411
3-bromo-4-[2-methoxyethyl(propan-2-yl)amino]benzonitrile
CID 82948890
4-bromo-2-[1-cyclopropylethyl(2-methoxyethyl)amino]benzonitrile
CID 114901661
4-chloro-N-(2-methoxyethyl)-2-[(2-methoxyethylamino)methyl]-N-propan-2-ylaniline
CID 114853037
4-chloro-2-[methyl(2-methylpropyl)amino]benzonitrile
CID 63094076

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-methoxyethyl(propan-2-yl)amino]benzonitrile?
The IUPAC name of 4-chloro-2-[2-methoxyethyl(propan-2-yl)amino]benzonitrile (CID 82947935) is 4-chloro-2-[2-methoxyethyl(propan-2-yl)amino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[2-methoxyethyl(propan-2-yl)amino]benzonitrile?
The canonical SMILES for 4-chloro-2-[2-methoxyethyl(propan-2-yl)amino]benzonitrile is COCCN(c1cc(Cl)ccc1C#N)C(C)C.
What is the InChIKey of 4-chloro-2-[2-methoxyethyl(propan-2-yl)amino]benzonitrile?
The InChIKey is JKKWAUQYZZIQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-10(2)16(6-7-17-3)13-8-12(14)5-4-11(13)9-15/h4-5,8,10H,6-7H2,1-3H3.
What are the key properties of 4-chloro-2-[2-methoxyethyl(propan-2-yl)amino]benzonitrile?
4-chloro-2-[2-methoxyethyl(propan-2-yl)amino]benzonitrile has a molecular weight of 252.74 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-methoxyethyl(propan-2-yl)amino]benzonitrile is sourced from PubChem (CID 82947935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).