2-(4-chlorophenyl)-4-(methoxymethyl)-4-methyl-3,1-benzoxazine

C17H16ClNO2 — CID 169224673

IUPAC2-(4-chlorophenyl)-4-(methoxymethyl)-4-methyl-3,1-benzoxazine
SMILESCOCC1(C)OC(c2ccc(Cl)cc2)=Nc2ccccc21
InChIInChI=1S/C17H16ClNO2/c1-17(11-20-2)14-5-3-4-6-15(14)19-16(21-17)12-7-9-13(18)10-8-12/h3-10H,11H2,1-2H3
InChIKeyCHJSRSQYLNRQEB-UHFFFAOYSA-N
MW301.77 g/mol
LogP4.31
Rot. Bonds3

About 2-(4-chlorophenyl)-4-(methoxymethyl)-4-methyl-3,1-benzoxazine

2-(4-chlorophenyl)-4-(methoxymethyl)-4-methyl-3,1-benzoxazine (PubChem CID 169224673) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-(methoxymethyl)-4-methyl-3,1-benzoxazine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-(methoxymethyl)-4-methyl-3,1-benzoxazine
PubChem CID169224673
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name2-(4-chlorophenyl)-4-(methoxymethyl)-4-methyl-3,1-benzoxazine
SMILESCOCC1(C)OC(c2ccc(Cl)cc2)=Nc2ccccc21
InChIInChI=1S/C17H16ClNO2/c1-17(11-20-2)14-5-3-4-6-15(14)19-16(21-17)12-7-9-13(18)10-8-12/h3-10H,11H2,1-2H3
InChIKeyCHJSRSQYLNRQEB-UHFFFAOYSA-N
XLogP4.31
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(4-chlorophenyl)-4-methyl-3,1-benzoxazin-4-yl]propanenitrile
CID 163288493
4-[4-(methoxymethyl)-4-methyl-3,1-benzoxazin-2-yl]-N,N-dipropylbenzenesulfonamide
CID 169224672
4-methyl-2-(4-methylphenyl)-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine
CID 122377015
(4R)-4-(bromomethyl)-4-methyl-2-phenyl-3,1-benzoxazine
CID 102454729
2-(4-bromophenyl)-4-(fluoromethyl)-4-methyl-3,1-benzoxazine
CID 154714278
4-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-3,1-benzoxazine
CID 146166655
4-methyl-2-(4-nitrophenyl)-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine
CID 122377016
4-(4-methyl-2-phenyl-3,1-benzoxazin-4-yl)butan-2-one
CID 162415804
4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]-3,1-benzoxazine
CID 102291699
(4S)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine
CID 139192180
(4R)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine;(4S)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine
CID 139192178
4-(fluoromethyl)-2,4-dimethyl-3,1-benzoxazine
CID 154714067

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-(methoxymethyl)-4-methyl-3,1-benzoxazine?
The IUPAC name of 2-(4-chlorophenyl)-4-(methoxymethyl)-4-methyl-3,1-benzoxazine (CID 169224673) is 2-(4-chlorophenyl)-4-(methoxymethyl)-4-methyl-3,1-benzoxazine.
What is the SMILES notation for 2-(4-chlorophenyl)-4-(methoxymethyl)-4-methyl-3,1-benzoxazine?
The canonical SMILES for 2-(4-chlorophenyl)-4-(methoxymethyl)-4-methyl-3,1-benzoxazine is COCC1(C)OC(c2ccc(Cl)cc2)=Nc2ccccc21.
What is the InChIKey of 2-(4-chlorophenyl)-4-(methoxymethyl)-4-methyl-3,1-benzoxazine?
The InChIKey is CHJSRSQYLNRQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2/c1-17(11-20-2)14-5-3-4-6-15(14)19-16(21-17)12-7-9-13(18)10-8-12/h3-10H,11H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-4-(methoxymethyl)-4-methyl-3,1-benzoxazine?
2-(4-chlorophenyl)-4-(methoxymethyl)-4-methyl-3,1-benzoxazine has a molecular weight of 301.77 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-(methoxymethyl)-4-methyl-3,1-benzoxazine is sourced from PubChem (CID 169224673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).