ethane;7-methyl-3,4,5,6-tetrahydro-2H-1,4-benzoxazine

C11H19NO — CID 143176155

IUPACethane;7-methyl-3,4,5,6-tetrahydro-2H-1,4-benzoxazine
SMILESCC.CC1=CC2=C(CC1)NCCO2
InChIInChI=1S/C9H13NO.C2H6/c1-7-2-3-8-9(6-7)11-5-4-10-8;1-2/h6,10H,2-5H2,1H3;1-2H3
InChIKeyJAKQDGJNZREJAA-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.58
Rot. Bonds

About ethane;7-methyl-3,4,5,6-tetrahydro-2H-1,4-benzoxazine

ethane;7-methyl-3,4,5,6-tetrahydro-2H-1,4-benzoxazine (PubChem CID 143176155) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is ethane;7-methyl-3,4,5,6-tetrahydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Nameethane;7-methyl-3,4,5,6-tetrahydro-2H-1,4-benzoxazine
PubChem CID143176155
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Nameethane;7-methyl-3,4,5,6-tetrahydro-2H-1,4-benzoxazine
SMILESCC.CC1=CC2=C(CC1)NCCO2
InChIInChI=1S/C9H13NO.C2H6/c1-7-2-3-8-9(6-7)11-5-4-10-8;1-2/h6,10H,2-5H2,1H3;1-2H3
InChIKeyJAKQDGJNZREJAA-UHFFFAOYSA-N
XLogP2.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,4,5,6-tetrahydro-2H-1,4-benzoxazine
CID 55300852
N-[(7-methyl-2,3,4,8-tetrahydrochromen-8-id-2-yl)methyl]ethanamine;yttrium
CID 58999634
6-methyl-3,4,8,8a-tetrahydro-2H-1,4-benzoxazine
CID 69931717
(6R)-2-methyl-6,7-dipropyl-3,4,5,6-tetrahydro-2H-1,4-benzoxazine
CID 71228727
6-[(1Z)-buta-1,3-dienyl]-5-ethyl-3,4-dihydro-2H-1,4-oxazine
CID 87096481
6-(5-methyl-1,2,3,6-tetrahydropyridin-3-yl)-3,4,6,7-tetrahydro-2H-1,4-benzoxazine
CID 118549050
N-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)oxyethanamine
CID 123770200
4-propan-2-yl-5,6,7,8-tetrahydro-2H-pyrano[2,3-c]pyridine
CID 123982386
N,7-dimethyl-3,4,5,6-tetrahydro-2H-1,4-benzoxazin-5-amine
CID 134485505
5-methyl-6-[(1Z)-3-methylbuta-1,3-dienyl]-3,4-dihydro-2H-1,4-oxazine
CID 139397113
6-ethenyl-5-prop-1-en-2-yl-3,4-dihydro-2H-1,4-oxazine
CID 141890450
4,7-Dimethyl-2,3,5,6-tetrahydro-1,4-benzoxazine
CID 142966319

Frequently Asked Questions

What is the IUPAC name of ethane;7-methyl-3,4,5,6-tetrahydro-2H-1,4-benzoxazine?
The IUPAC name of ethane;7-methyl-3,4,5,6-tetrahydro-2H-1,4-benzoxazine (CID 143176155) is ethane;7-methyl-3,4,5,6-tetrahydro-2H-1,4-benzoxazine.
What is the SMILES notation for ethane;7-methyl-3,4,5,6-tetrahydro-2H-1,4-benzoxazine?
The canonical SMILES for ethane;7-methyl-3,4,5,6-tetrahydro-2H-1,4-benzoxazine is CC.CC1=CC2=C(CC1)NCCO2.
What is the InChIKey of ethane;7-methyl-3,4,5,6-tetrahydro-2H-1,4-benzoxazine?
The InChIKey is JAKQDGJNZREJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO.C2H6/c1-7-2-3-8-9(6-7)11-5-4-10-8;1-2/h6,10H,2-5H2,1H3;1-2H3.
What are the key properties of ethane;7-methyl-3,4,5,6-tetrahydro-2H-1,4-benzoxazine?
ethane;7-methyl-3,4,5,6-tetrahydro-2H-1,4-benzoxazine has a molecular weight of 181.28 g/mol, XLogP of 2.58, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-methyl-3,4,5,6-tetrahydro-2H-1,4-benzoxazine is sourced from PubChem (CID 143176155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).