(2S)-4,4-dimethyl-2-(5-methylfuran-2-yl)-1,2-dihydro-3,1-benzoxazine

C15H17NO2 — CID 712300

IUPAC(2S)-4,4-dimethyl-2-(5-methylfuran-2-yl)-1,2-dihydro-3,1-benzoxazine
SMILESCc1ccc([C@H]2Nc3ccccc3C(C)(C)O2)o1
InChIInChI=1S/C15H17NO2/c1-10-8-9-13(17-10)14-16-12-7-5-4-6-11(12)15(2,3)18-14/h4-9,14,16H,1-3H3/t14-/m0/s1
InChIKeyLLRFZTVGGMHDAO-AWEZNQCLSA-N
MW243.31 g/mol
LogP3.96
Rot. Bonds1

About (2S)-4,4-dimethyl-2-(5-methylfuran-2-yl)-1,2-dihydro-3,1-benzoxazine

(2S)-4,4-dimethyl-2-(5-methylfuran-2-yl)-1,2-dihydro-3,1-benzoxazine (PubChem CID 712300) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is (2S)-4,4-dimethyl-2-(5-methylfuran-2-yl)-1,2-dihydro-3,1-benzoxazine.

Molecular Properties

Compound Name(2S)-4,4-dimethyl-2-(5-methylfuran-2-yl)-1,2-dihydro-3,1-benzoxazine
PubChem CID712300
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name(2S)-4,4-dimethyl-2-(5-methylfuran-2-yl)-1,2-dihydro-3,1-benzoxazine
SMILESCc1ccc([C@H]2Nc3ccccc3C(C)(C)O2)o1
InChIInChI=1S/C15H17NO2/c1-10-8-9-13(17-10)14-16-12-7-5-4-6-11(12)15(2,3)18-14/h4-9,14,16H,1-3H3/t14-/m0/s1
InChIKeyLLRFZTVGGMHDAO-AWEZNQCLSA-N
XLogP3.96
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-dimethyl-2-(5-methylfuran-2-yl)-1,2-dihydro-3,1-benzoxazine?
The IUPAC name of (2S)-4,4-dimethyl-2-(5-methylfuran-2-yl)-1,2-dihydro-3,1-benzoxazine (CID 712300) is (2S)-4,4-dimethyl-2-(5-methylfuran-2-yl)-1,2-dihydro-3,1-benzoxazine.
What is the SMILES notation for (2S)-4,4-dimethyl-2-(5-methylfuran-2-yl)-1,2-dihydro-3,1-benzoxazine?
The canonical SMILES for (2S)-4,4-dimethyl-2-(5-methylfuran-2-yl)-1,2-dihydro-3,1-benzoxazine is Cc1ccc([C@H]2Nc3ccccc3C(C)(C)O2)o1.
What is the InChIKey of (2S)-4,4-dimethyl-2-(5-methylfuran-2-yl)-1,2-dihydro-3,1-benzoxazine?
The InChIKey is LLRFZTVGGMHDAO-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H17NO2/c1-10-8-9-13(17-10)14-16-12-7-5-4-6-11(12)15(2,3)18-14/h4-9,14,16H,1-3H3/t14-/m0/s1.
What are the key properties of (2S)-4,4-dimethyl-2-(5-methylfuran-2-yl)-1,2-dihydro-3,1-benzoxazine?
(2S)-4,4-dimethyl-2-(5-methylfuran-2-yl)-1,2-dihydro-3,1-benzoxazine has a molecular weight of 243.31 g/mol, XLogP of 3.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-dimethyl-2-(5-methylfuran-2-yl)-1,2-dihydro-3,1-benzoxazine is sourced from PubChem (CID 712300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).