4-methyl-7-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine

C13H19NO — CID 162779134

IUPAC4-methyl-7-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCC(C)c1ccc2c(c1)CN(C)CCO2
InChIInChI=1S/C13H19NO/c1-10(2)11-4-5-13-12(8-11)9-14(3)6-7-15-13/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeySWQVLFUHKGWOET-UHFFFAOYSA-N
MW205.30 g/mol
LogP2.63
Rot. Bonds1

About 4-methyl-7-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine

4-methyl-7-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 162779134) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 4-methyl-7-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-methyl-7-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID162779134
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name4-methyl-7-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCC(C)c1ccc2c(c1)CN(C)CCO2
InChIInChI=1S/C13H19NO/c1-10(2)11-4-5-13-12(8-11)9-14(3)6-7-15-13/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeySWQVLFUHKGWOET-UHFFFAOYSA-N
XLogP2.63
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-propan-2-yl-2,3-dihydro-1-benzofuran;6-propan-2-yl-2,3-dihydro-1-benzofuran
CID 158005969
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 22951095
acetaldehyde;ethane;2-methyl-7-propan-2-yl-3,4-dihydro-1H-isoquinoline
CID 176703540
N-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-amine
CID 148995681
azane;methane;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 159540292
1-(8-methyl-2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethanol
CID 651898
2,3-dihydro-1-benzofuran-5-yl-(4-propan-2-ylphenyl)methanamine
CID 43198470
2-methyl-5,7-di(propan-2-yl)-1,3,4,5-tetrahydro-2-benzazepine
CID 118055205
6-propan-2-yl-4H-chromen-3-one
CID 82603351
3,3-difluoro-6-propan-2-yl-2,4-dihydrochromene
CID 59613675
4-[6-[1-[3-(3-sulfanylbutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butane-2-thiol
CID 171401345
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110628029

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-methyl-7-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine (CID 162779134) is 4-methyl-7-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-methyl-7-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-methyl-7-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine is CC(C)c1ccc2c(c1)CN(C)CCO2.
What is the InChIKey of 4-methyl-7-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is SWQVLFUHKGWOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-10(2)11-4-5-13-12(8-11)9-14(3)6-7-15-13/h4-5,8,10H,6-7,9H2,1-3H3.
What are the key properties of 4-methyl-7-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine?
4-methyl-7-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 205.30 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 162779134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).