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

C11H19NO — CID 143610730

IUPACethane;3-methyl-3,4,7,8-tetrahydro-2H-1,4-benzoxazine
SMILESCC.CC1COC2=C(C=CCC2)N1
InChIInChI=1S/C9H13NO.C2H6/c1-7-6-11-9-5-3-2-4-8(9)10-7;1-2/h2,4,7,10H,3,5-6H2,1H3;1-2H3
InChIKeyUEUNLNGPXNFDPU-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.58
Rot. Bonds

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

ethane;3-methyl-3,4,7,8-tetrahydro-2H-1,4-benzoxazine (PubChem CID 143610730) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is ethane;3-methyl-3,4,7,8-tetrahydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Nameethane;3-methyl-3,4,7,8-tetrahydro-2H-1,4-benzoxazine
PubChem CID143610730
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Nameethane;3-methyl-3,4,7,8-tetrahydro-2H-1,4-benzoxazine
SMILESCC.CC1COC2=C(C=CCC2)N1
InChIInChI=1S/C9H13NO.C2H6/c1-7-6-11-9-5-3-2-4-8(9)10-7;1-2/h2,4,7,10H,3,5-6H2,1H3;1-2H3
InChIKeyUEUNLNGPXNFDPU-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

4-fluoro-N-methyl-2-propoxycyclohexa-2,4-dien-1-amine
CID 174310276
7,8-difluoro-3-methyl-3,4,7,8-tetrahydro-2H-1,4-benzoxazine
CID 91663177
2-cyclohexa-1,3-dien-1-yloxy-N-methylethanamine
CID 17920106
3,4,4a,5-tetrahydro-2H-1,4-benzoxazine
CID 19765014
2-Ethyl-3-methoxy-6-methyl-1,2-dihydropyridine
CID 58869507
Dihydro-4-methyl-2H-1,4-benzoxazine-2-methanamine
CID 67497114
(3R)-6-(ethylaminomethyl)-3,4-dihydro-2H-pyran-3-amine
CID 68111938
6-Ethenyl-3-ethoxy-2-methyl-1,2-dihydropyridine
CID 70281155
4-N-[(2S)-2-ethoxypropyl]cyclohexa-1,5-diene-1,4-diamine
CID 89153815
5-methoxy-N-propan-2-ylcyclohexa-1,5-dien-1-amine
CID 90162925
6-(propylaminomethyl)-3,4-dihydro-2H-pyran-3-amine
CID 123446575
N-(2-cyclohexa-1,3-dien-1-yloxyethyl)-N'-propan-2-ylethane-1,2-diamine
CID 123930931

Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-3,4,7,8-tetrahydro-2H-1,4-benzoxazine?
The IUPAC name of ethane;3-methyl-3,4,7,8-tetrahydro-2H-1,4-benzoxazine (CID 143610730) is ethane;3-methyl-3,4,7,8-tetrahydro-2H-1,4-benzoxazine.
What is the SMILES notation for ethane;3-methyl-3,4,7,8-tetrahydro-2H-1,4-benzoxazine?
The canonical SMILES for ethane;3-methyl-3,4,7,8-tetrahydro-2H-1,4-benzoxazine is CC.CC1COC2=C(C=CCC2)N1.
What is the InChIKey of ethane;3-methyl-3,4,7,8-tetrahydro-2H-1,4-benzoxazine?
The InChIKey is UEUNLNGPXNFDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO.C2H6/c1-7-6-11-9-5-3-2-4-8(9)10-7;1-2/h2,4,7,10H,3,5-6H2,1H3;1-2H3.
What are the key properties of ethane;3-methyl-3,4,7,8-tetrahydro-2H-1,4-benzoxazine?
ethane;3-methyl-3,4,7,8-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;3-methyl-3,4,7,8-tetrahydro-2H-1,4-benzoxazine is sourced from PubChem (CID 143610730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).