2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetonitrile;2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]ethanamine

C22H18Cl2N4O2 — CID 159604704

IUPAC2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetonitrile;2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]ethanamine
SMILESN#CCc1coc(-c2ccc(Cl)cc2)n1.NCCc1coc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C11H11ClN2O.C11H7ClN2O/c2*12-9-3-1-8(2-4-9)11-14-10(5-6-13)7-15-11/h1-4,7H,5-6,13H2;1-4,7H,5H2
InChIKeyMLXXNNJHENFFSA-UHFFFAOYSA-N
MW441.32 g/mol
LogP5.56
Rot. Bonds5

About 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetonitrile;2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]ethanamine

2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetonitrile;2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]ethanamine (PubChem CID 159604704) has the molecular formula C22H18Cl2N4O2 and a molecular weight of 441.32 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetonitrile;2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetonitrile;2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]ethanamine
PubChem CID159604704
Molecular FormulaC22H18Cl2N4O2
Molecular Weight441.32 g/mol
Exact Mass440.08
IUPAC Name2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetonitrile;2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]ethanamine
SMILESN#CCc1coc(-c2ccc(Cl)cc2)n1.NCCc1coc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C11H11ClN2O.C11H7ClN2O/c2*12-9-3-1-8(2-4-9)11-14-10(5-6-13)7-15-11/h1-4,7H,5-6,13H2;1-4,7H,5H2
InChIKeyMLXXNNJHENFFSA-UHFFFAOYSA-N
XLogP5.56
TPSA101.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.32
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethanamine
CID 25324136
2-[2-(5-chloro-2-fluorophenyl)-1,3-oxazol-4-yl]ethanamine
CID 82477362
N'-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methyl]-N'-methylethane-1,2-diamine
CID 62687553
3-[4-(2-aminoethyl)-1,3-oxazol-2-yl]phenol
CID 115084355
4-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanylmethyl]benzonitrile
CID 38639388
4-(isocyanomethyl)-2-(4-methoxyphenyl)-1,3-oxazole;2-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]ethanamine
CID 160657238
3-[2-(3-chlorophenyl)-1,3-oxazol-4-yl]propan-1-amine
CID 115084368
3-(2-pyridin-4-yl-1,3-oxazol-4-yl)propan-1-amine
CID 115084817
2-[2-[(4-chlorophenyl)methyl]-1,3-oxazol-4-yl]ethanamine
CID 115084128
N-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methyl]-2-methylpropan-2-amine
CID 60682858
1-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-2-methylpropan-2-amine
CID 66229491
2-[2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-yl]ethanamine
CID 82489230

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetonitrile;2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]ethanamine?
The IUPAC name of 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetonitrile;2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]ethanamine (CID 159604704) is 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetonitrile;2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]ethanamine.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetonitrile;2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]ethanamine?
The canonical SMILES for 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetonitrile;2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]ethanamine is N#CCc1coc(-c2ccc(Cl)cc2)n1.NCCc1coc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetonitrile;2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]ethanamine?
The InChIKey is MLXXNNJHENFFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O.C11H7ClN2O/c2*12-9-3-1-8(2-4-9)11-14-10(5-6-13)7-15-11/h1-4,7H,5-6,13H2;1-4,7H,5H2.
What are the key properties of 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetonitrile;2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]ethanamine?
2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetonitrile;2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]ethanamine has a molecular weight of 441.32 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetonitrile;2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]ethanamine is sourced from PubChem (CID 159604704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).