8-bromo-N-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine

C10H13BrN2O — CID 126701080

IUPAC8-bromo-N-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine
SMILESCNc1cc(Br)cc2c1NCCCO2
InChIInChI=1S/C10H13BrN2O/c1-12-8-5-7(11)6-9-10(8)13-3-2-4-14-9/h5-6,12-13H,2-4H2,1H3
InChIKeyQONFPHUFRCWMEM-UHFFFAOYSA-N
MW257.13 g/mol
LogP2.69
Rot. Bonds1

About 8-bromo-N-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine

8-bromo-N-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine (PubChem CID 126701080) has the molecular formula C10H13BrN2O and a molecular weight of 257.13 g/mol. Its IUPAC name is 8-bromo-N-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine.

Molecular Properties

Compound Name8-bromo-N-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine
PubChem CID126701080
Molecular FormulaC10H13BrN2O
Molecular Weight257.13 g/mol
Exact Mass256.02
IUPAC Name8-bromo-N-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine
SMILESCNc1cc(Br)cc2c1NCCCO2
InChIInChI=1S/C10H13BrN2O/c1-12-8-5-7(11)6-9-10(8)13-3-2-4-14-9/h5-6,12-13H,2-4H2,1H3
InChIKeyQONFPHUFRCWMEM-UHFFFAOYSA-N
XLogP2.69
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 8-bromo-N-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine with MolForge

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Related Compounds

2c-b-Pp
CID 4738744
7-Bromo-2,3,4,5-tetrahydro-1,5-benzoxazepine
CID 79017782
8-bromo-6-methoxy-3,4-dihydro-2H-1,4-benzoxazine
CID 66545111
8-Bromo-3,3-dimethyl-2,3,4,5-tetrahydro-1,5-benzoxazepine
CID 82232741
6-allyloxy-N2-(4-bromo-2-fluoro-phenyl)-3,4-difluoro-benzene-1,2-diamine
CID 86669366
5-bromo-N1-(3,5-difluorophenyl)-3-methoxybenzene-1,2-diamine
CID 89429120
4-bromo-3-(2,4-difluorophenoxy)-1-N-methylbenzene-1,2-diamine
CID 118093952
8-Bromo-7-fluoro-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine
CID 126673769
8-bromo-7-fluoro-N-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine
CID 126700722
5-bromo-3-(difluoromethoxy)-2-N-methylbenzene-1,2-diamine
CID 146372327
2-[Amino(methyl)amino]-5-bromo-3-(difluoromethoxy)aniline
CID 146413316
4-Bromo-6-[2-(dimethylamino)ethoxy]-3-fluorobenzene-1,2-diamine
CID 156868293

Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine?
The IUPAC name of 8-bromo-N-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine (CID 126701080) is 8-bromo-N-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine.
What is the SMILES notation for 8-bromo-N-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine?
The canonical SMILES for 8-bromo-N-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine is CNc1cc(Br)cc2c1NCCCO2.
What is the InChIKey of 8-bromo-N-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine?
The InChIKey is QONFPHUFRCWMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O/c1-12-8-5-7(11)6-9-10(8)13-3-2-4-14-9/h5-6,12-13H,2-4H2,1H3.
What are the key properties of 8-bromo-N-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine?
8-bromo-N-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine has a molecular weight of 257.13 g/mol, XLogP of 2.69, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine is sourced from PubChem (CID 126701080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).