3-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propanoic acid

C13H16BrNO4 — CID 43326860

IUPAC3-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C13H16BrNO4/c14-10-6-9(8-15-3-2-12(16)17)7-11-13(10)19-5-1-4-18-11/h6-7,15H,1-5,8H2,(H,16,17)
InChIKeyIOKOELGSEMWYBU-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.17
Rot. Bonds5

About 3-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propanoic acid

3-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propanoic acid (PubChem CID 43326860) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is 3-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propanoic acid
PubChem CID43326860
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name3-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C13H16BrNO4/c14-10-6-9(8-15-3-2-12(16)17)7-11-13(10)19-5-1-4-18-11/h6-7,15H,1-5,8H2,(H,16,17)
InChIKeyIOKOELGSEMWYBU-UHFFFAOYSA-N
XLogP2.17
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide
CID 43553153
N-[2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]ethyl]acetamide
CID 43326850
4-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2,2-dimethylbutanoic acid
CID 122126923
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine
CID 43143973
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]-1-phenylmethanamine
CID 43143987
(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]-1-cyclohexylmethanamine
CID 43371385
[1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]cyclobutyl]methanol
CID 115733349
3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoic acid
CID 43143716
5-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pentan-1-ol
CID 107302992
3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 43217117

Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propanoic acid?
The IUPAC name of 3-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propanoic acid (CID 43326860) is 3-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propanoic acid?
The canonical SMILES for 3-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propanoic acid is O=C(O)CCNCc1cc(Br)c2c(c1)OCCCO2.
What is the InChIKey of 3-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propanoic acid?
The InChIKey is IOKOELGSEMWYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c14-10-6-9(8-15-3-2-12(16)17)7-11-13(10)19-5-1-4-18-11/h6-7,15H,1-5,8H2,(H,16,17).
What are the key properties of 3-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propanoic acid?
3-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propanoic acid has a molecular weight of 330.18 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propanoic acid is sourced from PubChem (CID 43326860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).