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

C14H14ClN3O — CID 102676337

IUPAC3-chloro-4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]benzonitrile
SMILESCc1cnc(C(C)NCc2ccc(C#N)cc2Cl)o1
InChIInChI=1S/C14H14ClN3O/c1-9-7-18-14(19-9)10(2)17-8-12-4-3-11(6-16)5-13(12)15/h3-5,7,10,17H,8H2,1-2H3
InChIKeySSHOWMCHHXGYJM-UHFFFAOYSA-N
MW275.74 g/mol
LogP3.36
Rot. Bonds4

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

3-chloro-4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]benzonitrile (PubChem CID 102676337) has the molecular formula C14H14ClN3O and a molecular weight of 275.74 g/mol. Its IUPAC name is 3-chloro-4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]benzonitrile
PubChem CID102676337
Molecular FormulaC14H14ClN3O
Molecular Weight275.74 g/mol
Exact Mass275.08
IUPAC Name3-chloro-4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]benzonitrile
SMILESCc1cnc(C(C)NCc2ccc(C#N)cc2Cl)o1
InChIInChI=1S/C14H14ClN3O/c1-9-7-18-14(19-9)10(2)17-8-12-4-3-11(6-16)5-13(12)15/h3-5,7,10,17H,8H2,1-2H3
InChIKeySSHOWMCHHXGYJM-UHFFFAOYSA-N
XLogP3.36
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chlorophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine
CID 103893421
N-[(3-chloro-2-fluorophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine
CID 103893749
3-chloro-4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]benzonitrile
CID 102664197
3-chloro-4-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile
CID 102664604
N-[(2-bromo-4-methylphenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine
CID 113365422
3-chloro-4-[(1-thiophen-2-ylethylamino)methyl]benzonitrile
CID 102664075
3-chloro-4-[(pentan-3-ylamino)methyl]benzonitrile
CID 102663768
N-[(2-bromo-4-fluorophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine
CID 113347390
N-[(2-fluoro-4-methoxyphenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine
CID 103893765
3-chloro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzonitrile
CID 102664293
6-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]pyridine-3-carbonitrile
CID 103946676
(2S)-2-[(2-chloro-4-cyanophenyl)methylamino]propanoic acid
CID 102669063

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]benzonitrile (CID 102676337) is 3-chloro-4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]benzonitrile is Cc1cnc(C(C)NCc2ccc(C#N)cc2Cl)o1.
What is the InChIKey of 3-chloro-4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]benzonitrile?
The InChIKey is SSHOWMCHHXGYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O/c1-9-7-18-14(19-9)10(2)17-8-12-4-3-11(6-16)5-13(12)15/h3-5,7,10,17H,8H2,1-2H3.
What are the key properties of 3-chloro-4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]benzonitrile?
3-chloro-4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]benzonitrile has a molecular weight of 275.74 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 102676337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).