(4aR,5R)-5-methyl-6-propan-2-yl-3,4,4a,5-tetrahydro-2H-1,4-benzoxazine

C12H19NO — CID 146948792

IUPAC(4aR,5R)-5-methyl-6-propan-2-yl-3,4,4a,5-tetrahydro-2H-1,4-benzoxazine
SMILESCC(C)C1=CC=C2OCCN[C@@H]2[C@@H]1C
InChIInChI=1S/C12H19NO/c1-8(2)10-4-5-11-12(9(10)3)13-6-7-14-11/h4-5,8-9,12-13H,6-7H2,1-3H3/t9-,12-/m1/s1
InChIKeyAIHWFJSVKOXJMK-BXKDBHETSA-N
MW193.29 g/mol
LogP2.09
Rot. Bonds1

About (4aR,5R)-5-methyl-6-propan-2-yl-3,4,4a,5-tetrahydro-2H-1,4-benzoxazine

(4aR,5R)-5-methyl-6-propan-2-yl-3,4,4a,5-tetrahydro-2H-1,4-benzoxazine (PubChem CID 146948792) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is (4aR,5R)-5-methyl-6-propan-2-yl-3,4,4a,5-tetrahydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name(4aR,5R)-5-methyl-6-propan-2-yl-3,4,4a,5-tetrahydro-2H-1,4-benzoxazine
PubChem CID146948792
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name(4aR,5R)-5-methyl-6-propan-2-yl-3,4,4a,5-tetrahydro-2H-1,4-benzoxazine
SMILESCC(C)C1=CC=C2OCCN[C@@H]2[C@@H]1C
InChIInChI=1S/C12H19NO/c1-8(2)10-4-5-11-12(9(10)3)13-6-7-14-11/h4-5,8-9,12-13H,6-7H2,1-3H3/t9-,12-/m1/s1
InChIKeyAIHWFJSVKOXJMK-BXKDBHETSA-N
XLogP2.09
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aR,5R)-5-methyl-6-propan-2-yl-3,4,4a,5-tetrahydro-2H-1,4-benzoxazine with MolForge

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Related Compounds

2-[(4-Fluorocyclohexa-2,4-dien-1-yl)methyl]-5-methylmorpholine
CID 70875326
3,4,4a,5,6,6a-hexahydro-2H-benzo[h][1,4]benzoxazine;hydrochloride
CID 66771728
3,4,4a,5,6,6a-hexahydro-2H-benzo[h][1,4]benzoxazine
CID 66771729
3,4,4a,5,5a,6-hexahydro-2H-benzo[g][1,4]benzoxazine
CID 67005346
(1R)-1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-(piperidin-3-ylmethyl)methanamine
CID 67065381
3,4,4a,5,5a,6-hexahydro-2H-benzo[g][1,4]benzoxazin-9-ol
CID 67076006
(2R,3R)-2-cyclohexa-2,4-dien-1-yl-3-(methoxymethyl)morpholine
CID 67575468
(2S,3R)-2-cyclohexa-2,4-dien-1-yl-3-methylmorpholine
CID 68213205
8-methoxy-1-propyl-3,4,4a,8a-tetrahydro-2H-quinoline
CID 70449274
3-Oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1,12,14-triene
CID 70497539
(3R)-2-cyclohexa-2,4-dien-1-yl-3-methylmorpholine
CID 89109782
(4aR,5R)-4-ethyl-5,6-dimethyl-2,3,4a,5-tetrahydro-1,4-benzoxazine
CID 89189804

Frequently Asked Questions

What is the IUPAC name of (4aR,5R)-5-methyl-6-propan-2-yl-3,4,4a,5-tetrahydro-2H-1,4-benzoxazine?
The IUPAC name of (4aR,5R)-5-methyl-6-propan-2-yl-3,4,4a,5-tetrahydro-2H-1,4-benzoxazine (CID 146948792) is (4aR,5R)-5-methyl-6-propan-2-yl-3,4,4a,5-tetrahydro-2H-1,4-benzoxazine.
What is the SMILES notation for (4aR,5R)-5-methyl-6-propan-2-yl-3,4,4a,5-tetrahydro-2H-1,4-benzoxazine?
The canonical SMILES for (4aR,5R)-5-methyl-6-propan-2-yl-3,4,4a,5-tetrahydro-2H-1,4-benzoxazine is CC(C)C1=CC=C2OCCN[C@@H]2[C@@H]1C.
What is the InChIKey of (4aR,5R)-5-methyl-6-propan-2-yl-3,4,4a,5-tetrahydro-2H-1,4-benzoxazine?
The InChIKey is AIHWFJSVKOXJMK-BXKDBHETSA-N. The full InChI is InChI=1S/C12H19NO/c1-8(2)10-4-5-11-12(9(10)3)13-6-7-14-11/h4-5,8-9,12-13H,6-7H2,1-3H3/t9-,12-/m1/s1.
What are the key properties of (4aR,5R)-5-methyl-6-propan-2-yl-3,4,4a,5-tetrahydro-2H-1,4-benzoxazine?
(4aR,5R)-5-methyl-6-propan-2-yl-3,4,4a,5-tetrahydro-2H-1,4-benzoxazine has a molecular weight of 193.29 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R)-5-methyl-6-propan-2-yl-3,4,4a,5-tetrahydro-2H-1,4-benzoxazine is sourced from PubChem (CID 146948792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).