3-chloro-4-[(2S)-2,3-dihydro-1,3-benzoxazol-2-yl]-N,N-dimethylaniline

C15H15ClN2O — CID 6929827

IUPAC3-chloro-4-[(2S)-2,3-dihydro-1,3-benzoxazol-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc([C@H]2Nc3ccccc3O2)c(Cl)c1
InChIInChI=1S/C15H15ClN2O/c1-18(2)10-7-8-11(12(16)9-10)15-17-13-5-3-4-6-14(13)19-15/h3-9,15,17H,1-2H3/t15-/m0/s1
InChIKeyHQEWCFYOHCPQHW-HNNXBMFYSA-N
MW274.75 g/mol
LogP3.91
Rot. Bonds2

About 3-chloro-4-[(2S)-2,3-dihydro-1,3-benzoxazol-2-yl]-N,N-dimethylaniline

3-chloro-4-[(2S)-2,3-dihydro-1,3-benzoxazol-2-yl]-N,N-dimethylaniline (PubChem CID 6929827) has the molecular formula C15H15ClN2O and a molecular weight of 274.75 g/mol. Its IUPAC name is 3-chloro-4-[(2S)-2,3-dihydro-1,3-benzoxazol-2-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name3-chloro-4-[(2S)-2,3-dihydro-1,3-benzoxazol-2-yl]-N,N-dimethylaniline
PubChem CID6929827
Molecular FormulaC15H15ClN2O
Molecular Weight274.75 g/mol
Exact Mass274.09
IUPAC Name3-chloro-4-[(2S)-2,3-dihydro-1,3-benzoxazol-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc([C@H]2Nc3ccccc3O2)c(Cl)c1
InChIInChI=1S/C15H15ClN2O/c1-18(2)10-7-8-11(12(16)9-10)15-17-13-5-3-4-6-14(13)19-15/h3-9,15,17H,1-2H3/t15-/m0/s1
InChIKeyHQEWCFYOHCPQHW-HNNXBMFYSA-N
XLogP3.91
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[2-chloro-4-(dimethylamino)phenyl]-2,3-dihydro-1H-quinazolin-4-one
CID 6924605
(2S)-5-chloro-2-(2-chlorophenyl)-2,3-dihydro-1,3-benzoxazole
CID 6929834
2-[4-(2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]-2,3-dihydro-1,3-benzoxazole
CID 66584986
4-[(2R)-azetidin-2-yl]-3-chloro-N,N-dimethylaniline;hydrochloride
CID 171197440
2-(2,3-dihydro-1-benzofuran-4-yl)-2,3-dihydro-1,3-benzoxazole
CID 166716951
(4S)-4-[2-chloro-4-(dimethylamino)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188618
N,N-dimethyl-4-[(2S)-5-methyl-2,3-dihydro-1,3-benzoxazol-2-yl]aniline
CID 6929903
3-chloro-N,N,4-trimethylaniline
CID 12637287
2-methylsulfanyl-2,3-dihydro-1,3-benzoxazole
CID 142926146
2-(2,3-dihydro-1,3-benzoxazol-2-yl)-4-phenoxazin-10-ylphenol
CID 140728497
2-ethyl-2,3-dihydro-1,3-benzoxazole
CID 55303047
3-[[2-chloro-4-(dimethylamino)phenyl]methylidene]-1H-indol-2-one
CID 2741418

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2S)-2,3-dihydro-1,3-benzoxazol-2-yl]-N,N-dimethylaniline?
The IUPAC name of 3-chloro-4-[(2S)-2,3-dihydro-1,3-benzoxazol-2-yl]-N,N-dimethylaniline (CID 6929827) is 3-chloro-4-[(2S)-2,3-dihydro-1,3-benzoxazol-2-yl]-N,N-dimethylaniline.
What is the SMILES notation for 3-chloro-4-[(2S)-2,3-dihydro-1,3-benzoxazol-2-yl]-N,N-dimethylaniline?
The canonical SMILES for 3-chloro-4-[(2S)-2,3-dihydro-1,3-benzoxazol-2-yl]-N,N-dimethylaniline is CN(C)c1ccc([C@H]2Nc3ccccc3O2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(2S)-2,3-dihydro-1,3-benzoxazol-2-yl]-N,N-dimethylaniline?
The InChIKey is HQEWCFYOHCPQHW-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H15ClN2O/c1-18(2)10-7-8-11(12(16)9-10)15-17-13-5-3-4-6-14(13)19-15/h3-9,15,17H,1-2H3/t15-/m0/s1.
What are the key properties of 3-chloro-4-[(2S)-2,3-dihydro-1,3-benzoxazol-2-yl]-N,N-dimethylaniline?
3-chloro-4-[(2S)-2,3-dihydro-1,3-benzoxazol-2-yl]-N,N-dimethylaniline has a molecular weight of 274.75 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2S)-2,3-dihydro-1,3-benzoxazol-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 6929827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).