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

C16H22BrNO4 — CID 122126923

IUPAC4-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNCc1cc(Br)c2c(c1)OCCCO2)C(=O)O
InChIInChI=1S/C16H22BrNO4/c1-16(2,15(19)20)4-5-18-10-11-8-12(17)14-13(9-11)21-6-3-7-22-14/h8-9,18H,3-7,10H2,1-2H3,(H,19,20)
InChIKeyCZHIIVUMDODRLC-UHFFFAOYSA-N
MW372.26 g/mol
LogP3.20
Rot. Bonds6

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

4-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2,2-dimethylbutanoic acid (PubChem CID 122126923) has the molecular formula C16H22BrNO4 and a molecular weight of 372.26 g/mol. Its IUPAC name is 4-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2,2-dimethylbutanoic acid
PubChem CID122126923
Molecular FormulaC16H22BrNO4
Molecular Weight372.26 g/mol
Exact Mass371.07
IUPAC Name4-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNCc1cc(Br)c2c(c1)OCCCO2)C(=O)O
InChIInChI=1S/C16H22BrNO4/c1-16(2,15(19)20)4-5-18-10-11-8-12(17)14-13(9-11)21-6-3-7-22-14/h8-9,18H,3-7,10H2,1-2H3,(H,19,20)
InChIKeyCZHIIVUMDODRLC-UHFFFAOYSA-N
XLogP3.20
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

3-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propanoic acid
CID 43326860
N-[2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]ethyl]acetamide
CID 43326850
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]-2,2-dimethylbutan-1-amine
CID 103460388
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-phenylmethanamine
CID 43143987
3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide
CID 43553153
(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]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 119138412
5-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pentan-1-ol
CID 107302992
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methylbutan-2-amine
CID 43326811
N-[5-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-methylphenyl]acetamide
CID 78882950

Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2,2-dimethylbutanoic acid (CID 122126923) is 4-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2,2-dimethylbutanoic acid is CC(C)(CCNCc1cc(Br)c2c(c1)OCCCO2)C(=O)O.
What is the InChIKey of 4-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2,2-dimethylbutanoic acid?
The InChIKey is CZHIIVUMDODRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO4/c1-16(2,15(19)20)4-5-18-10-11-8-12(17)14-13(9-11)21-6-3-7-22-14/h8-9,18H,3-7,10H2,1-2H3,(H,19,20).
What are the key properties of 4-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2,2-dimethylbutanoic acid?
4-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2,2-dimethylbutanoic acid has a molecular weight of 372.26 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 122126923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).