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

C11H17NO — CID 156637602

IUPAC4,7-dimethyl-3,5,8,9-tetrahydro-2H-1,4-benzoxazepine
SMILESCC1=CC2=C(CC1)OCCN(C)C2
InChIInChI=1S/C11H17NO/c1-9-3-4-11-10(7-9)8-12(2)5-6-13-11/h7H,3-6,8H2,1-2H3
InChIKeyMJGCOEMUGPOXPP-UHFFFAOYSA-N
MW179.26 g/mol
LogP1.94
Rot. Bonds

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

4,7-dimethyl-3,5,8,9-tetrahydro-2H-1,4-benzoxazepine (PubChem CID 156637602) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 4,7-dimethyl-3,5,8,9-tetrahydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4,7-dimethyl-3,5,8,9-tetrahydro-2H-1,4-benzoxazepine
PubChem CID156637602
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name4,7-dimethyl-3,5,8,9-tetrahydro-2H-1,4-benzoxazepine
SMILESCC1=CC2=C(CC1)OCCN(C)C2
InChIInChI=1S/C11H17NO/c1-9-3-4-11-10(7-9)8-12(2)5-6-13-11/h7H,3-6,8H2,1-2H3
InChIKeyMJGCOEMUGPOXPP-UHFFFAOYSA-N
XLogP1.94
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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N,N-dimethyl-3-(4-methylcyclohexa-1,3-dien-1-yl)oxypropan-1-amine
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2-[Ethyl-[2-(4-ethylcyclohexa-1,3-dien-1-yl)oxyethyl]amino]ethanol
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4,7,9-trimethyl-3,7,8,9-tetrahydro-2H-cyclohepta[b][1,4]oxazine
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6-methyl-5-[(E)-pent-2-en-3-yl]-4-propyl-2,3-dihydro-1,4-oxazine
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N,N-dimethyl-2-(4-methylcyclohexa-1,3-dien-1-yl)oxyethanamine
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N-(3,4-dihydro-2H-pyran-6-ylmethyl)-N-methylethanamine
CID 143715170
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Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-3,5,8,9-tetrahydro-2H-1,4-benzoxazepine?
The IUPAC name of 4,7-dimethyl-3,5,8,9-tetrahydro-2H-1,4-benzoxazepine (CID 156637602) is 4,7-dimethyl-3,5,8,9-tetrahydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4,7-dimethyl-3,5,8,9-tetrahydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4,7-dimethyl-3,5,8,9-tetrahydro-2H-1,4-benzoxazepine is CC1=CC2=C(CC1)OCCN(C)C2.
What is the InChIKey of 4,7-dimethyl-3,5,8,9-tetrahydro-2H-1,4-benzoxazepine?
The InChIKey is MJGCOEMUGPOXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-9-3-4-11-10(7-9)8-12(2)5-6-13-11/h7H,3-6,8H2,1-2H3.
What are the key properties of 4,7-dimethyl-3,5,8,9-tetrahydro-2H-1,4-benzoxazepine?
4,7-dimethyl-3,5,8,9-tetrahydro-2H-1,4-benzoxazepine has a molecular weight of 179.26 g/mol, XLogP of 1.94, 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 is sourced from PubChem (CID 156637602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).