6-(3-chlorophenyl)-2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazine

C17H18ClNO — CID 23435611

IUPAC6-(3-chlorophenyl)-2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazine
SMILESCC1Nc2ccc(-c3cccc(Cl)c3)cc2C(C)(C)O1
InChIInChI=1S/C17H18ClNO/c1-11-19-16-8-7-13(10-15(16)17(2,3)20-11)12-5-4-6-14(18)9-12/h4-11,19H,1-3H3
InChIKeyAPOKJMJRSRBMEF-UHFFFAOYSA-N
MW287.79 g/mol
LogP5.03
Rot. Bonds1

About 6-(3-chlorophenyl)-2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazine

6-(3-chlorophenyl)-2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazine (PubChem CID 23435611) has the molecular formula C17H18ClNO and a molecular weight of 287.79 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazine.

Molecular Properties

Compound Name6-(3-chlorophenyl)-2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazine
PubChem CID23435611
Molecular FormulaC17H18ClNO
Molecular Weight287.79 g/mol
Exact Mass287.11
IUPAC Name6-(3-chlorophenyl)-2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazine
SMILESCC1Nc2ccc(-c3cccc(Cl)c3)cc2C(C)(C)O1
InChIInChI=1S/C17H18ClNO/c1-11-19-16-8-7-13(10-15(16)17(2,3)20-11)12-5-4-6-14(18)9-12/h4-11,19H,1-3H3
InChIKeyAPOKJMJRSRBMEF-UHFFFAOYSA-N
XLogP5.03
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.79
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Etifoxine
CID 135413553
6-(3-chloro-5-fluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione
CID 10087446
6-(3-chlorophenyl)-4-methyl-4-prop-2-enyl-1H-3,1-benzoxazine-2-thione
CID 10449284
3-Fluoro-5-(2,4,4-trimethyl-1,4-dihydro-2H-benzo[d][1,3]oxazin-6-yl)-benzonitrile
CID 23435578
Etifoxine hydrochloride
CID 135413552
7-Chloro-6-(4-chlorophenyl)-3-(3,5-dimethylphenyl)-4-(2-(piperidin-2-yl)ethoxy)-1,2-dihydroquinoline
CID 54586271
7-Chloro-3-(3,5-dimethylphenyl)-6-phenyl-4-(2-(piperidin-2-yl)ethoxy)-1,2-dihydroquinoline
CID 54586272
6-(4-Chlorophenyl)-4,4-dimethyl-1H-benzo[D][1,3]oxazin-2(4H)-one
CID 9795931
6-(3-Chlorophenyl)-4,4-dimethyl-1,4-dihydro-benzo[d][1,3]oxazin-2-thione
CID 9796472
6-(3-Chloro-5-fluorophenyl)-4,4-dimethyl-1H-benzo[D][1,3]oxazin-2(4H)-one
CID 9839495
6-(3-Chloro-phenyl)-2,2,4,4-tetramethyl-1,4-dihydro-2H-benzo[d][1,3]oxazine
CID 9851926
6-(2-Chlorophenyl)-4,4-dimethyl-1H-benzo[D][1,3]oxazin-2(4H)-one
CID 9860721

Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazine?
The IUPAC name of 6-(3-chlorophenyl)-2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazine (CID 23435611) is 6-(3-chlorophenyl)-2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazine.
What is the SMILES notation for 6-(3-chlorophenyl)-2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazine?
The canonical SMILES for 6-(3-chlorophenyl)-2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazine is CC1Nc2ccc(-c3cccc(Cl)c3)cc2C(C)(C)O1.
What is the InChIKey of 6-(3-chlorophenyl)-2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazine?
The InChIKey is APOKJMJRSRBMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO/c1-11-19-16-8-7-13(10-15(16)17(2,3)20-11)12-5-4-6-14(18)9-12/h4-11,19H,1-3H3.
What are the key properties of 6-(3-chlorophenyl)-2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazine?
6-(3-chlorophenyl)-2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazine has a molecular weight of 287.79 g/mol, XLogP of 5.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-2,4,4-trimethyl-1,2-dihydro-3,1-benzoxazine is sourced from PubChem (CID 23435611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).