3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

C10H13NO — CID 75480508

IUPAC3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESCC1COc2ccccc2CN1
InChIInChI=1S/C10H13NO/c1-8-7-12-10-5-3-2-4-9(10)6-11-8/h2-5,8,11H,6-7H2,1H3
InChIKeyBJWDNTHNWRNSAZ-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.56
Rot. Bonds

About 3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine (PubChem CID 75480508) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine.

Molecular Properties

Compound Name3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
PubChem CID75480508
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESCC1COc2ccccc2CN1
InChIInChI=1S/C10H13NO/c1-8-7-12-10-5-3-2-4-9(10)6-11-8/h2-5,8,11H,6-7H2,1H3
InChIKeyBJWDNTHNWRNSAZ-UHFFFAOYSA-N
XLogP1.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,3,4,5-Tetrahydro-1,4-benzoxazepine
CID 21882775
2-Ethoxybenzylamine
CID 123465
1-[2-(2-Ethylphenoxy)ethyl]azepane hydrochloride
CID 71526742
1-(5-fluoro-2-phenoxyphenyl)-N-methylmethanamine
CID 24208815
2-Methoxy-N-methylbenzylamine
CID 522302
4,5-dihydro-1,4-benzoxazepin-3(2H)-one
CID 919801
Benzyl-(2-phenoxy-ethyl)-amine
CID 20256387
Morpholine, 4-((2-methoxyphenyl)methyl)-
CID 207116
1-(2-Isopropoxyphenyl)methanamine
CID 735893
1-(2-Methoxyphenyl)ethan-1-amine
CID 2794230
1-Methyl-4-[(2-prop-2-enoxyphenyl)methyl]-1,4-diazepane
CID 2845669
1-[2-(Allyloxy)benzyl]azepane
CID 2845805

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The IUPAC name of 3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine (CID 75480508) is 3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine.
What is the SMILES notation for 3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The canonical SMILES for 3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine is CC1COc2ccccc2CN1.
What is the InChIKey of 3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The InChIKey is BJWDNTHNWRNSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-8-7-12-10-5-3-2-4-9(10)6-11-8/h2-5,8,11H,6-7H2,1H3.
What are the key properties of 3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine?
3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine has a molecular weight of 163.22 g/mol, XLogP of 1.56, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine is sourced from PubChem (CID 75480508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).