3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butanamide

C13H17BrN2O3 — CID 115676613

IUPAC3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butanamide
SMILESCC(CC(N)=O)NCc1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C13H17BrN2O3/c1-8(4-12(15)17)16-7-9-5-10(14)13-11(6-9)18-2-3-19-13/h5-6,8,16H,2-4,7H2,1H3,(H2,15,17)
InChIKeyFBBSIAFMTBZRFN-UHFFFAOYSA-N
MW329.19 g/mol
LogP1.57
Rot. Bonds5

About 3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butanamide

3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butanamide (PubChem CID 115676613) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butanamide.

Molecular Properties

Compound Name3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butanamide
PubChem CID115676613
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butanamide
SMILESCC(CC(N)=O)NCc1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C13H17BrN2O3/c1-8(4-12(15)17)16-7-9-5-10(14)13-11(6-9)18-2-3-19-13/h5-6,8,16H,2-4,7H2,1H3,(H2,15,17)
InChIKeyFBBSIAFMTBZRFN-UHFFFAOYSA-N
XLogP1.57
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoate
CID 43723662
(2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propan-1-ol
CID 93082286
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid
CID 54959722
2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propan-1-ol
CID 43499454
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methoxypropan-2-amine
CID 43143903
3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide
CID 43553153
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pentan-3-amine
CID 43143888
3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-4-methylpentan-1-ol
CID 103700854
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-methylsulfanylpropan-2-amine
CID 115639685
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol
CID 43143939
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methylsulfinylbutan-2-amine
CID 115697654
3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)butanamide
CID 115677046

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butanamide?
The IUPAC name of 3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butanamide (CID 115676613) is 3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butanamide.
What is the SMILES notation for 3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butanamide?
The canonical SMILES for 3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butanamide is CC(CC(N)=O)NCc1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of 3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butanamide?
The InChIKey is FBBSIAFMTBZRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-8(4-12(15)17)16-7-9-5-10(14)13-11(6-9)18-2-3-19-13/h5-6,8,16H,2-4,7H2,1H3,(H2,15,17).
What are the key properties of 3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butanamide?
3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butanamide has a molecular weight of 329.19 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butanamide is sourced from PubChem (CID 115676613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).