4-chloro-2-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzonitrile

C13H12ClN3O — CID 106544926

IUPAC4-chloro-2-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzonitrile
SMILESCc1cnc(C(C)Nc2cc(Cl)ccc2C#N)o1
InChIInChI=1S/C13H12ClN3O/c1-8-7-16-13(18-8)9(2)17-12-5-11(14)4-3-10(12)6-15/h3-5,7,9,17H,1-2H3
InChIKeyWIIYPZKXNLWDAO-UHFFFAOYSA-N
MW261.71 g/mol
LogP3.68
Rot. Bonds3

About 4-chloro-2-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzonitrile

4-chloro-2-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzonitrile (PubChem CID 106544926) has the molecular formula C13H12ClN3O and a molecular weight of 261.71 g/mol. Its IUPAC name is 4-chloro-2-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzonitrile
PubChem CID106544926
Molecular FormulaC13H12ClN3O
Molecular Weight261.71 g/mol
Exact Mass261.07
IUPAC Name4-chloro-2-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzonitrile
SMILESCc1cnc(C(C)Nc2cc(Cl)ccc2C#N)o1
InChIInChI=1S/C13H12ClN3O/c1-8-7-16-13(18-8)9(2)17-12-5-11(14)4-3-10(12)6-15/h3-5,7,9,17H,1-2H3
InChIKeyWIIYPZKXNLWDAO-UHFFFAOYSA-N
XLogP3.68
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzene-1,2-diamine
CID 114182279
4-chloro-2-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzoic acid
CID 106389853
2-amino-5-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzonitrile
CID 114182305
3-chloro-4-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzoic acid
CID 114182553
2-[1-(4-aminophenyl)ethylamino]-4-chlorobenzonitrile
CID 63081768
4-chloro-2-[1-(3-chloro-4-fluorophenyl)ethylamino]benzonitrile
CID 43681452
6-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]pyridine-3-carbonitrile
CID 103946676
2-(5-chloro-2-cyanoanilino)-N-propan-2-ylpropanamide
CID 64917926
3-cyano-4-fluoro-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzenesulfonamide
CID 103947097
2-chloro-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]pyridin-4-amine
CID 106544949
4-chloro-2-(pentan-2-ylamino)benzonitrile
CID 43681604
5-chloro-2-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitroaniline
CID 106388804

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzonitrile?
The IUPAC name of 4-chloro-2-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzonitrile (CID 106544926) is 4-chloro-2-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzonitrile?
The canonical SMILES for 4-chloro-2-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzonitrile is Cc1cnc(C(C)Nc2cc(Cl)ccc2C#N)o1.
What is the InChIKey of 4-chloro-2-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzonitrile?
The InChIKey is WIIYPZKXNLWDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O/c1-8-7-16-13(18-8)9(2)17-12-5-11(14)4-3-10(12)6-15/h3-5,7,9,17H,1-2H3.
What are the key properties of 4-chloro-2-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzonitrile?
4-chloro-2-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzonitrile has a molecular weight of 261.71 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzonitrile is sourced from PubChem (CID 106544926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).