N-[1-(4-chlorophenyl)ethyl]-4-(1,3-oxazol-5-yl)aniline

C17H15ClN2O — CID 60943069

IUPACN-[1-(4-chlorophenyl)ethyl]-4-(1,3-oxazol-5-yl)aniline
SMILESCC(Nc1ccc(-c2cnco2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN2O/c1-12(13-2-6-15(18)7-3-13)20-16-8-4-14(5-9-16)17-10-19-11-21-17/h2-12,20H,1H3
InChIKeyDFXFMTDEJYVWGD-UHFFFAOYSA-N
MW298.77 g/mol
LogP5.17
Rot. Bonds4

About N-[1-(4-chlorophenyl)ethyl]-4-(1,3-oxazol-5-yl)aniline

N-[1-(4-chlorophenyl)ethyl]-4-(1,3-oxazol-5-yl)aniline (PubChem CID 60943069) has the molecular formula C17H15ClN2O and a molecular weight of 298.77 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethyl]-4-(1,3-oxazol-5-yl)aniline.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)ethyl]-4-(1,3-oxazol-5-yl)aniline
PubChem CID60943069
Molecular FormulaC17H15ClN2O
Molecular Weight298.77 g/mol
Exact Mass298.09
IUPAC NameN-[1-(4-chlorophenyl)ethyl]-4-(1,3-oxazol-5-yl)aniline
SMILESCC(Nc1ccc(-c2cnco2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN2O/c1-12(13-2-6-15(18)7-3-13)20-16-8-4-14(5-9-16)17-10-19-11-21-17/h2-12,20H,1H3
InChIKeyDFXFMTDEJYVWGD-UHFFFAOYSA-N
XLogP5.17
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.77
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethyl]-4-(1,3-oxazol-5-yl)aniline?
The IUPAC name of N-[1-(4-chlorophenyl)ethyl]-4-(1,3-oxazol-5-yl)aniline (CID 60943069) is N-[1-(4-chlorophenyl)ethyl]-4-(1,3-oxazol-5-yl)aniline.
What is the SMILES notation for N-[1-(4-chlorophenyl)ethyl]-4-(1,3-oxazol-5-yl)aniline?
The canonical SMILES for N-[1-(4-chlorophenyl)ethyl]-4-(1,3-oxazol-5-yl)aniline is CC(Nc1ccc(-c2cnco2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)ethyl]-4-(1,3-oxazol-5-yl)aniline?
The InChIKey is DFXFMTDEJYVWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O/c1-12(13-2-6-15(18)7-3-13)20-16-8-4-14(5-9-16)17-10-19-11-21-17/h2-12,20H,1H3.
What are the key properties of N-[1-(4-chlorophenyl)ethyl]-4-(1,3-oxazol-5-yl)aniline?
N-[1-(4-chlorophenyl)ethyl]-4-(1,3-oxazol-5-yl)aniline has a molecular weight of 298.77 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)ethyl]-4-(1,3-oxazol-5-yl)aniline is sourced from PubChem (CID 60943069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).