2-chloro-6-[2-hydroxyethyl(propyl)amino]benzonitrile

C12H15ClN2O — CID 62497864

IUPAC2-chloro-6-[2-hydroxyethyl(propyl)amino]benzonitrile
SMILESCCCN(CCO)c1cccc(Cl)c1C#N
InChIInChI=1S/C12H15ClN2O/c1-2-6-15(7-8-16)12-5-3-4-11(13)10(12)9-14/h3-5,16H,2,6-8H2,1H3
InChIKeyMYIVYBIPUCQMLJ-UHFFFAOYSA-N
MW238.72 g/mol
LogP2.42
Rot. Bonds5

About 2-chloro-6-[2-hydroxyethyl(propyl)amino]benzonitrile

2-chloro-6-[2-hydroxyethyl(propyl)amino]benzonitrile (PubChem CID 62497864) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is 2-chloro-6-[2-hydroxyethyl(propyl)amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[2-hydroxyethyl(propyl)amino]benzonitrile
PubChem CID62497864
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC Name2-chloro-6-[2-hydroxyethyl(propyl)amino]benzonitrile
SMILESCCCN(CCO)c1cccc(Cl)c1C#N
InChIInChI=1S/C12H15ClN2O/c1-2-6-15(7-8-16)12-5-3-4-11(13)10(12)9-14/h3-5,16H,2,6-8H2,1H3
InChIKeyMYIVYBIPUCQMLJ-UHFFFAOYSA-N
XLogP2.42
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-2-cyano-N-propylanilino)-N,N-dimethylacetamide
CID 62495381
2-[butyl(methyl)amino]-6-chlorobenzonitrile
CID 60678513
2-(3-chloro-2-cyano-N-ethylanilino)acetamide
CID 103102393
2-chloro-6-[ethyl(2-ethylbutyl)amino]benzonitrile
CID 63510789
2-chloro-6-[2-hydroxyethyl(propyl)amino]benzenecarboximidamide
CID 62496817
3-chloro-2-(chloromethyl)-N,N-dipropylaniline
CID 28946264
methyl 3-[3-chloro-2-cyano-N-(2-methoxyethyl)anilino]propanoate
CID 115534536
2-[(4-aminophenyl)methyl-ethylamino]-6-chlorobenzonitrile
CID 62496514
2-bromo-6-[propyl(prop-2-ynyl)amino]benzonitrile
CID 114881266
2-(2-chloro-N-ethylanilino)ethanol
CID 70558139
2-[butyl(2-hydroxyethyl)amino]benzonitrile
CID 61448491
2-[2-hydroxyethyl(2-methoxyethyl)amino]-6-methylsulfanylbenzonitrile
CID 113467758

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[2-hydroxyethyl(propyl)amino]benzonitrile?
The IUPAC name of 2-chloro-6-[2-hydroxyethyl(propyl)amino]benzonitrile (CID 62497864) is 2-chloro-6-[2-hydroxyethyl(propyl)amino]benzonitrile.
What is the SMILES notation for 2-chloro-6-[2-hydroxyethyl(propyl)amino]benzonitrile?
The canonical SMILES for 2-chloro-6-[2-hydroxyethyl(propyl)amino]benzonitrile is CCCN(CCO)c1cccc(Cl)c1C#N.
What is the InChIKey of 2-chloro-6-[2-hydroxyethyl(propyl)amino]benzonitrile?
The InChIKey is MYIVYBIPUCQMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O/c1-2-6-15(7-8-16)12-5-3-4-11(13)10(12)9-14/h3-5,16H,2,6-8H2,1H3.
What are the key properties of 2-chloro-6-[2-hydroxyethyl(propyl)amino]benzonitrile?
2-chloro-6-[2-hydroxyethyl(propyl)amino]benzonitrile has a molecular weight of 238.72 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[2-hydroxyethyl(propyl)amino]benzonitrile is sourced from PubChem (CID 62497864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).