4,7-dimethyl-3,5,8,9-tetrahydro-2H-1,4-benzoxazepine;ethane

C13H23NO — CID 156637601

IUPAC4,7-dimethyl-3,5,8,9-tetrahydro-2H-1,4-benzoxazepine;ethane
SMILESCC.CC1=CC2=C(CC1)OCCN(C)C2
InChIInChI=1S/C11H17NO.C2H6/c1-9-3-4-11-10(7-9)8-12(2)5-6-13-11;1-2/h7H,3-6,8H2,1-2H3;1-2H3
InChIKeyYIFHOVALAZLNCF-UHFFFAOYSA-N
MW209.33 g/mol
LogP2.97
Rot. Bonds

About 4,7-dimethyl-3,5,8,9-tetrahydro-2H-1,4-benzoxazepine;ethane

4,7-dimethyl-3,5,8,9-tetrahydro-2H-1,4-benzoxazepine;ethane (PubChem CID 156637601) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 4,7-dimethyl-3,5,8,9-tetrahydro-2H-1,4-benzoxazepine;ethane.

Molecular Properties

Compound Name4,7-dimethyl-3,5,8,9-tetrahydro-2H-1,4-benzoxazepine;ethane
PubChem CID156637601
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name4,7-dimethyl-3,5,8,9-tetrahydro-2H-1,4-benzoxazepine;ethane
SMILESCC.CC1=CC2=C(CC1)OCCN(C)C2
InChIInChI=1S/C11H17NO.C2H6/c1-9-3-4-11-10(7-9)8-12(2)5-6-13-11;1-2/h7H,3-6,8H2,1-2H3;1-2H3
InChIKeyYIFHOVALAZLNCF-UHFFFAOYSA-N
XLogP2.97
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[2-Methoxy-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]morpholine
CID 173192988
N-ethyl-N-methyl-3-(4-methylcyclohexa-1,3-dien-1-yl)oxypropan-1-amine
CID 91473026
N,N-dimethyl-3-(4-methylcyclohexa-1,3-dien-1-yl)oxypropan-1-amine
CID 123405257
2-[Ethyl-[2-(4-ethylcyclohexa-1,3-dien-1-yl)oxyethyl]amino]ethanol
CID 132159166
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
N,N,5,6-tetramethyl-4-methylidene-2,3-dihydropyran-3-amine
CID 141853998
6-methyl-5-[(E)-pent-2-en-3-yl]-4-propyl-2,3-dihydro-1,4-oxazine
CID 142434225
N,N-dimethyl-2-(4-methylcyclohexa-1,3-dien-1-yl)oxyethanamine
CID 143249529
N-(3,4-dihydro-2H-pyran-6-ylmethyl)-N-methylethanamine
CID 143715170
4-[2-(4-Methylcyclohexa-1,3-dien-1-yl)oxyethyl]morpholine
CID 144002988
1-[2-(4-Methylcyclohexa-1,3-dien-1-yl)oxyethyl]piperidine
CID 144233273

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-3,5,8,9-tetrahydro-2H-1,4-benzoxazepine;ethane?
The IUPAC name of 4,7-dimethyl-3,5,8,9-tetrahydro-2H-1,4-benzoxazepine;ethane (CID 156637601) is 4,7-dimethyl-3,5,8,9-tetrahydro-2H-1,4-benzoxazepine;ethane.
What is the SMILES notation for 4,7-dimethyl-3,5,8,9-tetrahydro-2H-1,4-benzoxazepine;ethane?
The canonical SMILES for 4,7-dimethyl-3,5,8,9-tetrahydro-2H-1,4-benzoxazepine;ethane is CC.CC1=CC2=C(CC1)OCCN(C)C2.
What is the InChIKey of 4,7-dimethyl-3,5,8,9-tetrahydro-2H-1,4-benzoxazepine;ethane?
The InChIKey is YIFHOVALAZLNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO.C2H6/c1-9-3-4-11-10(7-9)8-12(2)5-6-13-11;1-2/h7H,3-6,8H2,1-2H3;1-2H3.
What are the key properties of 4,7-dimethyl-3,5,8,9-tetrahydro-2H-1,4-benzoxazepine;ethane?
4,7-dimethyl-3,5,8,9-tetrahydro-2H-1,4-benzoxazepine;ethane has a molecular weight of 209.33 g/mol, XLogP of 2.97, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-3,5,8,9-tetrahydro-2H-1,4-benzoxazepine;ethane is sourced from PubChem (CID 156637601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).