2-[(4-tert-butylphenyl)methyl]-7-methyl-3,4-dihydro-2H-1,4-benzoxazine

C20H25NO — CID 82228819

IUPAC2-[(4-tert-butylphenyl)methyl]-7-methyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCc1ccc2c(c1)OC(Cc1ccc(C(C)(C)C)cc1)CN2
InChIInChI=1S/C20H25NO/c1-14-5-10-18-19(11-14)22-17(13-21-18)12-15-6-8-16(9-7-15)20(2,3)4/h5-11,17,21H,12-13H2,1-4H3
InChIKeyVLLQXIGYORSSJM-UHFFFAOYSA-N
MW295.43 g/mol
LogP4.71
Rot. Bonds2

About 2-[(4-tert-butylphenyl)methyl]-7-methyl-3,4-dihydro-2H-1,4-benzoxazine

2-[(4-tert-butylphenyl)methyl]-7-methyl-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 82228819) has the molecular formula C20H25NO and a molecular weight of 295.43 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methyl]-7-methyl-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methyl]-7-methyl-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID82228819
Molecular FormulaC20H25NO
Molecular Weight295.43 g/mol
Exact Mass295.19
IUPAC Name2-[(4-tert-butylphenyl)methyl]-7-methyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCc1ccc2c(c1)OC(Cc1ccc(C(C)(C)C)cc1)CN2
InChIInChI=1S/C20H25NO/c1-14-5-10-18-19(11-14)22-17(13-21-18)12-15-6-8-16(9-7-15)20(2,3)4/h5-11,17,21H,12-13H2,1-4H3
InChIKeyVLLQXIGYORSSJM-UHFFFAOYSA-N
XLogP4.71
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3,4-dimethylphenyl)methyl]-7-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 82228808
2-[(2R)-7-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl]ethanol
CID 89163021
7-methyl-2-[(2-methylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine
CID 82228820
2-[(2-ethylphenyl)methyl]-7-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 82228803
(2S)-2-butyl-7-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 92716688
2-[(3-methylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-ol
CID 82228787
2-[(2,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-ol
CID 82228774
7-tert-butyl-2-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 90244467
6-tert-butyl-2-(cyclopentylmethyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 103159145
2-[[4-(2-methylpropoxy)phenyl]methyl]-3,4-dihydro-2H-1,4-benzoxazine
CID 82228895
2-[(2-ethylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine
CID 82228863
2-benzyl-3,4-dihydro-2H-thieno[3,4-b][1,4]oxazine
CID 82376755

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methyl]-7-methyl-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 2-[(4-tert-butylphenyl)methyl]-7-methyl-3,4-dihydro-2H-1,4-benzoxazine (CID 82228819) is 2-[(4-tert-butylphenyl)methyl]-7-methyl-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methyl]-7-methyl-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 2-[(4-tert-butylphenyl)methyl]-7-methyl-3,4-dihydro-2H-1,4-benzoxazine is Cc1ccc2c(c1)OC(Cc1ccc(C(C)(C)C)cc1)CN2.
What is the InChIKey of 2-[(4-tert-butylphenyl)methyl]-7-methyl-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is VLLQXIGYORSSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO/c1-14-5-10-18-19(11-14)22-17(13-21-18)12-15-6-8-16(9-7-15)20(2,3)4/h5-11,17,21H,12-13H2,1-4H3.
What are the key properties of 2-[(4-tert-butylphenyl)methyl]-7-methyl-3,4-dihydro-2H-1,4-benzoxazine?
2-[(4-tert-butylphenyl)methyl]-7-methyl-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 295.43 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methyl]-7-methyl-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 82228819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).