(3S)-3-tert-butyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine

C13H19NO — CID 1479591

IUPAC(3S)-3-tert-butyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCc1ccc2c(c1)N[C@@H](C(C)(C)C)CO2
InChIInChI=1S/C13H19NO/c1-9-5-6-11-10(7-9)14-12(8-15-11)13(2,3)4/h5-7,12,14H,8H2,1-4H3/t12-/m1/s1
InChIKeyKACIGXXYHOZGNQ-GFCCVEGCSA-N
MW205.30 g/mol
LogP3.21
Rot. Bonds

About (3S)-3-tert-butyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine

(3S)-3-tert-butyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 1479591) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is (3S)-3-tert-butyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name(3S)-3-tert-butyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID1479591
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name(3S)-3-tert-butyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCc1ccc2c(c1)N[C@@H](C(C)(C)C)CO2
InChIInChI=1S/C13H19NO/c1-9-5-6-11-10(7-9)14-12(8-15-11)13(2,3)4/h5-7,12,14H,8H2,1-4H3/t12-/m1/s1
InChIKeyKACIGXXYHOZGNQ-GFCCVEGCSA-N
XLogP3.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-tert-butyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 116837582
methyl 3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 84633500
3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid
CID 84628137
3-(3-methoxyphenyl)-6-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 116837497
(6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine
CID 84623706
3-tert-butyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine
CID 169281133
6-(3,5-dimethylphenyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 116817517
7-methyl-3,4-dihydro-2H-1,5-benzodioxepin-3-ol
CID 16723715
(3S)-6-bromo-3-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 94977042
3-(7-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)propan-1-ol
CID 84620908
fluoromethane;6-methyl-4H-1,4-benzoxazin-3-one
CID 143760014
1-(5-methyl-2,3-dihydro-1-benzofuran-3-yl)ethanone
CID 117201759

Frequently Asked Questions

What is the IUPAC name of (3S)-3-tert-butyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of (3S)-3-tert-butyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine (CID 1479591) is (3S)-3-tert-butyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for (3S)-3-tert-butyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for (3S)-3-tert-butyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine is Cc1ccc2c(c1)N[C@@H](C(C)(C)C)CO2.
What is the InChIKey of (3S)-3-tert-butyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is KACIGXXYHOZGNQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H19NO/c1-9-5-6-11-10(7-9)14-12(8-15-11)13(2,3)4/h5-7,12,14H,8H2,1-4H3/t12-/m1/s1.
What are the key properties of (3S)-3-tert-butyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine?
(3S)-3-tert-butyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 205.30 g/mol, XLogP of 3.21, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-tert-butyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 1479591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).