6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;6,7-dimethyl-3,4-dihydro-2H-1,4-benzoxazine;3-methyl-3,4-dihydro-2H-1,4-benzoxazine

C31H41N3O3 — CID 142613468

IUPAC6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;6,7-dimethyl-3,4-dihydro-2H-1,4-benzoxazine;3-methyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC(C)(C)c1ccc2c(c1)NCCO2.CC1COc2ccccc2N1.Cc1cc2c(cc1C)OCCN2
InChIInChI=1S/C12H17NO.C10H13NO.C9H11NO/c1-12(2,3)9-4-5-11-10(8-9)13-6-7-14-11;1-7-5-9-10(6-8(7)2)12-4-3-11-9;1-7-6-11-9-5-3-2-4-8(9)10-7/h4-5,8,13H,6-7H2,1-3H3;5-6,11H,3-4H2,1-2H3;2-5,7,10H,6H2,1H3
InChIKeyCERLQMLOAZIZFA-UHFFFAOYSA-N
MW503.69 g/mol
LogP6.78
Rot. Bonds

About 6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;6,7-dimethyl-3,4-dihydro-2H-1,4-benzoxazine;3-methyl-3,4-dihydro-2H-1,4-benzoxazine

6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;6,7-dimethyl-3,4-dihydro-2H-1,4-benzoxazine;3-methyl-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 142613468) has the molecular formula C31H41N3O3 and a molecular weight of 503.69 g/mol. Its IUPAC name is 6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;6,7-dimethyl-3,4-dihydro-2H-1,4-benzoxazine;3-methyl-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;6,7-dimethyl-3,4-dihydro-2H-1,4-benzoxazine;3-methyl-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID142613468
Molecular FormulaC31H41N3O3
Molecular Weight503.69 g/mol
Exact Mass503.31
IUPAC Name6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;6,7-dimethyl-3,4-dihydro-2H-1,4-benzoxazine;3-methyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC(C)(C)c1ccc2c(c1)NCCO2.CC1COc2ccccc2N1.Cc1cc2c(cc1C)OCCN2
InChIInChI=1S/C12H17NO.C10H13NO.C9H11NO/c1-12(2,3)9-4-5-11-10(8-9)13-6-7-14-11;1-7-5-9-10(6-8(7)2)12-4-3-11-9;1-7-6-11-9-5-3-2-4-8(9)10-7/h4-5,8,13H,6-7H2,1-3H3;5-6,11H,3-4H2,1-2H3;2-5,7,10H,6H2,1H3
InChIKeyCERLQMLOAZIZFA-UHFFFAOYSA-N
XLogP6.78
TPSA63.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.69
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;6,7-dimethyl-3,4-dihydro-2H-1,4-benzoxazine;3-methyl-3,4-dihydro-2H-1,4-benzoxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;6,7-dimethyl-3,4-dihydro-2H-1,4-benzoxazine;3-methyl-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;6,7-dimethyl-3,4-dihydro-2H-1,4-benzoxazine;3-methyl-3,4-dihydro-2H-1,4-benzoxazine (CID 142613468) is 6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;6,7-dimethyl-3,4-dihydro-2H-1,4-benzoxazine;3-methyl-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;6,7-dimethyl-3,4-dihydro-2H-1,4-benzoxazine;3-methyl-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;6,7-dimethyl-3,4-dihydro-2H-1,4-benzoxazine;3-methyl-3,4-dihydro-2H-1,4-benzoxazine is CC(C)(C)c1ccc2c(c1)NCCO2.CC1COc2ccccc2N1.Cc1cc2c(cc1C)OCCN2.
What is the InChIKey of 6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;6,7-dimethyl-3,4-dihydro-2H-1,4-benzoxazine;3-methyl-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is CERLQMLOAZIZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO.C10H13NO.C9H11NO/c1-12(2,3)9-4-5-11-10(8-9)13-6-7-14-11;1-7-5-9-10(6-8(7)2)12-4-3-11-9;1-7-6-11-9-5-3-2-4-8(9)10-7/h4-5,8,13H,6-7H2,1-3H3;5-6,11H,3-4H2,1-2H3;2-5,7,10H,6H2,1H3.
What are the key properties of 6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;6,7-dimethyl-3,4-dihydro-2H-1,4-benzoxazine;3-methyl-3,4-dihydro-2H-1,4-benzoxazine?
6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;6,7-dimethyl-3,4-dihydro-2H-1,4-benzoxazine;3-methyl-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 503.69 g/mol, XLogP of 6.78, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;6,7-dimethyl-3,4-dihydro-2H-1,4-benzoxazine;3-methyl-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 142613468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).