2-bromo-4-(5-chloro-1,3-benzoxazol-2-yl)-N,N-diethylaniline

C17H16BrClN2O — CID 91684457

IUPAC2-bromo-4-(5-chloro-1,3-benzoxazol-2-yl)-N,N-diethylaniline
SMILESCCN(CC)c1ccc(-c2nc3cc(Cl)ccc3o2)cc1Br
InChIInChI=1S/C17H16BrClN2O/c1-3-21(4-2)15-7-5-11(9-13(15)18)17-20-14-10-12(19)6-8-16(14)22-17/h5-10H,3-4H2,1-2H3
InChIKeyQIIMGXNSHQCMJH-UHFFFAOYSA-N
MW379.69 g/mol
LogP5.76
Rot. Bonds4

About 2-bromo-4-(5-chloro-1,3-benzoxazol-2-yl)-N,N-diethylaniline

2-bromo-4-(5-chloro-1,3-benzoxazol-2-yl)-N,N-diethylaniline (PubChem CID 91684457) has the molecular formula C17H16BrClN2O and a molecular weight of 379.69 g/mol. Its IUPAC name is 2-bromo-4-(5-chloro-1,3-benzoxazol-2-yl)-N,N-diethylaniline.

Molecular Properties

Compound Name2-bromo-4-(5-chloro-1,3-benzoxazol-2-yl)-N,N-diethylaniline
PubChem CID91684457
Molecular FormulaC17H16BrClN2O
Molecular Weight379.69 g/mol
Exact Mass378.01
IUPAC Name2-bromo-4-(5-chloro-1,3-benzoxazol-2-yl)-N,N-diethylaniline
SMILESCCN(CC)c1ccc(-c2nc3cc(Cl)ccc3o2)cc1Br
InChIInChI=1S/C17H16BrClN2O/c1-3-21(4-2)15-7-5-11(9-13(15)18)17-20-14-10-12(19)6-8-16(14)22-17/h5-10H,3-4H2,1-2H3
InChIKeyQIIMGXNSHQCMJH-UHFFFAOYSA-N
XLogP5.76
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.69
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-bromo-4-(dimethylamino)phenyl]-1,3-benzoxazol-5-amine
CID 91684318
2-[4-(bromomethyl)phenyl]-5-chloro-1,3-benzoxazole
CID 14074210
2-(5-bromo-3-pyridinyl)-5-chloro-1,3-benzoxazole
CID 95909945
2-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]ethanamine
CID 43665734
2-bromo-N,N-dimethyl-4-(5-nitro-1,3-benzoxazol-2-yl)aniline
CID 91684347
5-chloro-2-(4-methylsulfonylphenyl)-1,3-benzoxazole
CID 67331973
2-(4-bromophenyl)-6-chloro-1,3-benzoxazole
CID 53497105
5-chloro-2-(3,5-dimethoxyphenyl)-1,3-benzoxazole
CID 839464
4-[(E)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]ethenyl]-N,N-dimethylaniline
CID 25211870
4-(5-tert-butyl-1,3-benzoxazol-2-yl)-N,N-diethylaniline
CID 67333199
N,N-diethyl-5-fluoro-2-[4-[4-[4-[4-(5-fluoro-6-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3-benzoxazol-6-amine
CID 59929233
5-chloro-2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzoxazole iodide
CID 102552383

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(5-chloro-1,3-benzoxazol-2-yl)-N,N-diethylaniline?
The IUPAC name of 2-bromo-4-(5-chloro-1,3-benzoxazol-2-yl)-N,N-diethylaniline (CID 91684457) is 2-bromo-4-(5-chloro-1,3-benzoxazol-2-yl)-N,N-diethylaniline.
What is the SMILES notation for 2-bromo-4-(5-chloro-1,3-benzoxazol-2-yl)-N,N-diethylaniline?
The canonical SMILES for 2-bromo-4-(5-chloro-1,3-benzoxazol-2-yl)-N,N-diethylaniline is CCN(CC)c1ccc(-c2nc3cc(Cl)ccc3o2)cc1Br.
What is the InChIKey of 2-bromo-4-(5-chloro-1,3-benzoxazol-2-yl)-N,N-diethylaniline?
The InChIKey is QIIMGXNSHQCMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClN2O/c1-3-21(4-2)15-7-5-11(9-13(15)18)17-20-14-10-12(19)6-8-16(14)22-17/h5-10H,3-4H2,1-2H3.
What are the key properties of 2-bromo-4-(5-chloro-1,3-benzoxazol-2-yl)-N,N-diethylaniline?
2-bromo-4-(5-chloro-1,3-benzoxazol-2-yl)-N,N-diethylaniline has a molecular weight of 379.69 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(5-chloro-1,3-benzoxazol-2-yl)-N,N-diethylaniline is sourced from PubChem (CID 91684457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).