N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine

C12H16BrNO2 — CID 43143973

IUPACN-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine
SMILESCCNCc1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C12H16BrNO2/c1-2-14-8-9-6-10(13)12-11(7-9)15-4-3-5-16-12/h6-7,14H,2-5,8H2,1H3
InChIKeyQLCBZTWOFHIIAN-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.72
Rot. Bonds3

About N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine

N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine (PubChem CID 43143973) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine
PubChem CID43143973
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC NameN-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine
SMILESCCNCc1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C12H16BrNO2/c1-2-14-8-9-6-10(13)12-11(7-9)15-4-3-5-16-12/h6-7,14H,2-5,8H2,1H3
InChIKeyQLCBZTWOFHIIAN-UHFFFAOYSA-N
XLogP2.72
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propan-2-ol
CID 93081738
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 43143969
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,2-dimethylbutan-1-amine
CID 103460388
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-phenylmethanamine
CID 43143987
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115595693
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-cyclohexylmethanamine
CID 43371385
N-[2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]ethyl]acetamide
CID 43326850
3-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propanoic acid
CID 43326860
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methylbutan-2-amine
CID 43326811
2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propan-1-ol
CID 43499454
4-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2,2-dimethylbutanoic acid
CID 122126923
[1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]cyclobutyl]methanol
CID 115733349

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine?
The IUPAC name of N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine (CID 43143973) is N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine.
What is the SMILES notation for N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine?
The canonical SMILES for N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine is CCNCc1cc(Br)c2c(c1)OCCCO2.
What is the InChIKey of N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine?
The InChIKey is QLCBZTWOFHIIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-2-14-8-9-6-10(13)12-11(7-9)15-4-3-5-16-12/h6-7,14H,2-5,8H2,1H3.
What are the key properties of N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine?
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine has a molecular weight of 286.17 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine is sourced from PubChem (CID 43143973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).