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

C12H15BrN2O3 — CID 43553153

IUPAC3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide
SMILESNC(=O)CCNCc1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C12H15BrN2O3/c13-9-5-8(7-15-2-1-11(14)16)6-10-12(9)18-4-3-17-10/h5-6,15H,1-4,7H2,(H2,14,16)
InChIKeyUOCDWWJFOMLUOC-UHFFFAOYSA-N
MW315.17 g/mol
LogP1.19
Rot. Bonds5

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

3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide (PubChem CID 43553153) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide.

Molecular Properties

Compound Name3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide
PubChem CID43553153
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide
SMILESNC(=O)CCNCc1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C12H15BrN2O3/c13-9-5-8(7-15-2-1-11(14)16)6-10-12(9)18-4-3-17-10/h5-6,15H,1-4,7H2,(H2,14,16)
InChIKeyUOCDWWJFOMLUOC-UHFFFAOYSA-N
XLogP1.19
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 51.19
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-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propanoic acid
CID 43326860
5-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pentan-1-ol
CID 107302992
N-[2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]ethyl]acetamide
CID 43326850
3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butanamide
CID 115676613
ethyl 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]acetate
CID 60810649
N-[2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethyl]methanesulfonamide
CID 43326779
methyl (2S)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoate
CID 43723662
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N,N-dimethylethanesulfonamide
CID 106334880
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pent-3-yn-1-amine
CID 116643234
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62634716
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine
CID 43143973
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-phenylmethanamine
CID 43326701

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide?
The IUPAC name of 3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide (CID 43553153) is 3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide.
What is the SMILES notation for 3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide?
The canonical SMILES for 3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide is NC(=O)CCNCc1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of 3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide?
The InChIKey is UOCDWWJFOMLUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c13-9-5-8(7-15-2-1-11(14)16)6-10-12(9)18-4-3-17-10/h5-6,15H,1-4,7H2,(H2,14,16).
What are the key properties of 3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide?
3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide has a molecular weight of 315.17 g/mol, XLogP of 1.19, 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]propanamide is sourced from PubChem (CID 43553153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).