(4aR,5R)-4-ethyl-5,6-dimethyl-2,3,4a,5-tetrahydro-1,4-benzoxazine

C12H19NO — CID 89189804

IUPAC(4aR,5R)-4-ethyl-5,6-dimethyl-2,3,4a,5-tetrahydro-1,4-benzoxazine
SMILESCCN1CCOC2=CC=C(C)[C@@H](C)[C@H]21
InChIInChI=1S/C12H19NO/c1-4-13-7-8-14-11-6-5-9(2)10(3)12(11)13/h5-6,10,12H,4,7-8H2,1-3H3/t10-,12-/m1/s1
InChIKeyBPVKETNBPMDZFK-ZYHUDNBSSA-N
MW193.29 g/mol
LogP2.19
Rot. Bonds1

About (4aR,5R)-4-ethyl-5,6-dimethyl-2,3,4a,5-tetrahydro-1,4-benzoxazine

(4aR,5R)-4-ethyl-5,6-dimethyl-2,3,4a,5-tetrahydro-1,4-benzoxazine (PubChem CID 89189804) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is (4aR,5R)-4-ethyl-5,6-dimethyl-2,3,4a,5-tetrahydro-1,4-benzoxazine.

Molecular Properties

Compound Name(4aR,5R)-4-ethyl-5,6-dimethyl-2,3,4a,5-tetrahydro-1,4-benzoxazine
PubChem CID89189804
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name(4aR,5R)-4-ethyl-5,6-dimethyl-2,3,4a,5-tetrahydro-1,4-benzoxazine
SMILESCCN1CCOC2=CC=C(C)[C@@H](C)[C@H]21
InChIInChI=1S/C12H19NO/c1-4-13-7-8-14-11-6-5-9(2)10(3)12(11)13/h5-6,10,12H,4,7-8H2,1-3H3/t10-,12-/m1/s1
InChIKeyBPVKETNBPMDZFK-ZYHUDNBSSA-N
XLogP2.19
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,5R)-4-ethyl-5,6-dimethyl-2,3,4a,5-tetrahydro-1,4-benzoxazine?
The IUPAC name of (4aR,5R)-4-ethyl-5,6-dimethyl-2,3,4a,5-tetrahydro-1,4-benzoxazine (CID 89189804) is (4aR,5R)-4-ethyl-5,6-dimethyl-2,3,4a,5-tetrahydro-1,4-benzoxazine.
What is the SMILES notation for (4aR,5R)-4-ethyl-5,6-dimethyl-2,3,4a,5-tetrahydro-1,4-benzoxazine?
The canonical SMILES for (4aR,5R)-4-ethyl-5,6-dimethyl-2,3,4a,5-tetrahydro-1,4-benzoxazine is CCN1CCOC2=CC=C(C)[C@@H](C)[C@H]21.
What is the InChIKey of (4aR,5R)-4-ethyl-5,6-dimethyl-2,3,4a,5-tetrahydro-1,4-benzoxazine?
The InChIKey is BPVKETNBPMDZFK-ZYHUDNBSSA-N. The full InChI is InChI=1S/C12H19NO/c1-4-13-7-8-14-11-6-5-9(2)10(3)12(11)13/h5-6,10,12H,4,7-8H2,1-3H3/t10-,12-/m1/s1.
What are the key properties of (4aR,5R)-4-ethyl-5,6-dimethyl-2,3,4a,5-tetrahydro-1,4-benzoxazine?
(4aR,5R)-4-ethyl-5,6-dimethyl-2,3,4a,5-tetrahydro-1,4-benzoxazine has a molecular weight of 193.29 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R)-4-ethyl-5,6-dimethyl-2,3,4a,5-tetrahydro-1,4-benzoxazine is sourced from PubChem (CID 89189804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).