6-(2,5-dimethylphenyl)-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine

C18H21NO — CID 116817495

IUPAC6-(2,5-dimethylphenyl)-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine
SMILESCc1ccc(C)c(-c2ccc3c(c2)NCC(C)(C)O3)c1
InChIInChI=1S/C18H21NO/c1-12-5-6-13(2)15(9-12)14-7-8-17-16(10-14)19-11-18(3,4)20-17/h5-10,19H,11H2,1-4H3
InChIKeyQKCLVUGBEPONDO-UHFFFAOYSA-N
MW267.37 g/mol
LogP4.55
Rot. Bonds1

About 6-(2,5-dimethylphenyl)-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine

6-(2,5-dimethylphenyl)-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine (PubChem CID 116817495) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is 6-(2,5-dimethylphenyl)-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name6-(2,5-dimethylphenyl)-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine
PubChem CID116817495
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Name6-(2,5-dimethylphenyl)-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine
SMILESCc1ccc(C)c(-c2ccc3c(c2)NCC(C)(C)O3)c1
InChIInChI=1S/C18H21NO/c1-12-5-6-13(2)15(9-12)14-7-8-17-16(10-14)19-11-18(3,4)20-17/h5-10,19H,11H2,1-4H3
InChIKeyQKCLVUGBEPONDO-UHFFFAOYSA-N
XLogP4.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dimethylphenyl)-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine?
The IUPAC name of 6-(2,5-dimethylphenyl)-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine (CID 116817495) is 6-(2,5-dimethylphenyl)-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine.
What is the SMILES notation for 6-(2,5-dimethylphenyl)-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine?
The canonical SMILES for 6-(2,5-dimethylphenyl)-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine is Cc1ccc(C)c(-c2ccc3c(c2)NCC(C)(C)O3)c1.
What is the InChIKey of 6-(2,5-dimethylphenyl)-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine?
The InChIKey is QKCLVUGBEPONDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO/c1-12-5-6-13(2)15(9-12)14-7-8-17-16(10-14)19-11-18(3,4)20-17/h5-10,19H,11H2,1-4H3.
What are the key properties of 6-(2,5-dimethylphenyl)-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine?
6-(2,5-dimethylphenyl)-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine has a molecular weight of 267.37 g/mol, XLogP of 4.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dimethylphenyl)-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine is sourced from PubChem (CID 116817495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).