ethane;4-ethyl-2,3,7,8-tetrahydro-1,4-benzoxazine

C12H21NO — CID 170582123

IUPACethane;4-ethyl-2,3,7,8-tetrahydro-1,4-benzoxazine
SMILESCC.CCN1CCOC2=C1C=CCC2
InChIInChI=1S/C10H15NO.C2H6/c1-2-11-7-8-12-10-6-4-3-5-9(10)11;1-2/h3,5H,2,4,6-8H2,1H3;1-2H3
InChIKeyWTQZVJHRMFFPLQ-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.93
Rot. Bonds1

About ethane;4-ethyl-2,3,7,8-tetrahydro-1,4-benzoxazine

ethane;4-ethyl-2,3,7,8-tetrahydro-1,4-benzoxazine (PubChem CID 170582123) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is ethane;4-ethyl-2,3,7,8-tetrahydro-1,4-benzoxazine.

Molecular Properties

Compound Nameethane;4-ethyl-2,3,7,8-tetrahydro-1,4-benzoxazine
PubChem CID170582123
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Nameethane;4-ethyl-2,3,7,8-tetrahydro-1,4-benzoxazine
SMILESCC.CCN1CCOC2=C1C=CCC2
InChIInChI=1S/C10H15NO.C2H6/c1-2-11-7-8-12-10-6-4-3-5-9(10)11;1-2/h3,5H,2,4,6-8H2,1H3;1-2H3
InChIKeyWTQZVJHRMFFPLQ-UHFFFAOYSA-N
XLogP2.93
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(5-Methoxycyclohexa-1,5-dien-1-yl)morpholine
CID 12664081
4-Methyl-2,3,4a,5-tetrahydro-1,4-benzoxazine
CID 17987380
4-Propan-2-yl-2,3,5,6-tetrahydro-1,4-benzoxazine
CID 60067171
(2E,4Z,6E)-8-ethyl-2-methyl-11,12-dihydro-1,8-benzoxazecine
CID 70904789
4-(2-Methoxycyclohexa-2,4-dien-1-yl)morpholine
CID 102245622
4-Cyclohexa-1,5-dien-1-yl-2,6-dimethylmorpholine
CID 118406999
(2S,6R)-4-cyclohexa-1,5-dien-1-yl-2,6-dimethylmorpholine
CID 118407189
4,7,9-trimethyl-3,7,8,9-tetrahydro-2H-cyclohepta[b][1,4]oxazine
CID 137427535
N-(cyclohexa-1,5-dien-1-ylmethyl)-2-cyclohexa-1,3-dien-1-yloxy-N-ethylethanamine
CID 141773624
4-(4-Methyl-2-propoxycyclohexa-1,5-dien-1-yl)morpholine
CID 141945547
4-Propyl-2,3,5,6-tetrahydro-1,4-benzoxazine
CID 142262038
6-methyl-5-[(E)-pent-2-en-3-yl]-4-propyl-2,3-dihydro-1,4-oxazine
CID 142434225

Frequently Asked Questions

What is the IUPAC name of ethane;4-ethyl-2,3,7,8-tetrahydro-1,4-benzoxazine?
The IUPAC name of ethane;4-ethyl-2,3,7,8-tetrahydro-1,4-benzoxazine (CID 170582123) is ethane;4-ethyl-2,3,7,8-tetrahydro-1,4-benzoxazine.
What is the SMILES notation for ethane;4-ethyl-2,3,7,8-tetrahydro-1,4-benzoxazine?
The canonical SMILES for ethane;4-ethyl-2,3,7,8-tetrahydro-1,4-benzoxazine is CC.CCN1CCOC2=C1C=CCC2.
What is the InChIKey of ethane;4-ethyl-2,3,7,8-tetrahydro-1,4-benzoxazine?
The InChIKey is WTQZVJHRMFFPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO.C2H6/c1-2-11-7-8-12-10-6-4-3-5-9(10)11;1-2/h3,5H,2,4,6-8H2,1H3;1-2H3.
What are the key properties of ethane;4-ethyl-2,3,7,8-tetrahydro-1,4-benzoxazine?
ethane;4-ethyl-2,3,7,8-tetrahydro-1,4-benzoxazine has a molecular weight of 195.31 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-ethyl-2,3,7,8-tetrahydro-1,4-benzoxazine is sourced from PubChem (CID 170582123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).