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

C13H16BrNO4 — CID 122036909

IUPAC2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C13H16BrNO4/c1-8(13(16)17)15(2)7-9-5-10(14)12-11(6-9)18-3-4-19-12/h5-6,8H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyHYPVDDDQCJOPRX-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.13
Rot. Bonds4

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

2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]propanoic acid (PubChem CID 122036909) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]propanoic acid
PubChem CID122036909
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C13H16BrNO4/c1-8(13(16)17)15(2)7-9-5-10(14)12-11(6-9)18-3-4-19-12/h5-6,8H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyHYPVDDDQCJOPRX-UHFFFAOYSA-N
XLogP2.13
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid
CID 54959722
2-[(3,5-dibromophenyl)methyl-methylamino]propanoic acid
CID 122036879
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanol
CID 43143963
5-bromo-7-(bromomethyl)-2,3-dihydro-1,4-benzodioxine
CID 43143965
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetic acid
CID 43754308
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)-2-(2-methylpropylamino)acetic acid
CID 61002763
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62634716
3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butanamide
CID 115676613
(2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propan-1-ol
CID 93082286
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanamine
CID 43143868
3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxypropanoic acid
CID 62395120

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]propanoic acid?
The IUPAC name of 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]propanoic acid (CID 122036909) is 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]propanoic acid?
The canonical SMILES for 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]propanoic acid is CC(C(=O)O)N(C)Cc1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]propanoic acid?
The InChIKey is HYPVDDDQCJOPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-8(13(16)17)15(2)7-9-5-10(14)12-11(6-9)18-3-4-19-12/h5-6,8H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]propanoic acid?
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]propanoic acid has a molecular weight of 330.18 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]propanoic acid is sourced from PubChem (CID 122036909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).