2-(7-bromo-1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetic acid

C13H17BrN2O4 — CID 61001274

IUPAC2-(7-bromo-1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetic acid
SMILESCN(C)CCNC(C(=O)O)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C13H17BrN2O4/c1-16(2)4-3-15-11(13(17)18)8-5-9(14)12-10(6-8)19-7-20-12/h5-6,11,15H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyVUQXIUUFCWDFBS-UHFFFAOYSA-N
MW345.19 g/mol
LogP1.45
Rot. Bonds6

About 2-(7-bromo-1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetic acid

2-(7-bromo-1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetic acid (PubChem CID 61001274) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is 2-(7-bromo-1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetic acid.

Molecular Properties

Compound Name2-(7-bromo-1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetic acid
PubChem CID61001274
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name2-(7-bromo-1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetic acid
SMILESCN(C)CCNC(C(=O)O)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C13H17BrN2O4/c1-16(2)4-3-15-11(13(17)18)8-5-9(14)12-10(6-8)19-7-20-12/h5-6,11,15H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyVUQXIUUFCWDFBS-UHFFFAOYSA-N
XLogP1.45
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-methylpropylamino)acetic acid
CID 61002763
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(prop-2-ynylamino)acetic acid
CID 62354931
2-[acetyl(ethyl)amino]-2-(7-bromo-1,3-benzodioxol-5-yl)acetic acid
CID 63702446
ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)acetate
CID 61002196
ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)acetate
CID 62365467
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetic acid
CID 43754308
3-(7-bromo-1,3-benzodioxol-5-yl)-2-fluoro-3-hydroxypropanoic acid
CID 79366804
(3S)-3-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoic acid
CID 61149784
3-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoic acid
CID 43143806
(2R)-2-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethylamino]acetic acid
CID 51891388
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(methylamino)acetic acid
CID 43753685
2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)ethanol
CID 61056570

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetic acid?
The IUPAC name of 2-(7-bromo-1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetic acid (CID 61001274) is 2-(7-bromo-1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetic acid.
What is the SMILES notation for 2-(7-bromo-1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetic acid?
The canonical SMILES for 2-(7-bromo-1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetic acid is CN(C)CCNC(C(=O)O)c1cc(Br)c2c(c1)OCO2.
What is the InChIKey of 2-(7-bromo-1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetic acid?
The InChIKey is VUQXIUUFCWDFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-16(2)4-3-15-11(13(17)18)8-5-9(14)12-10(6-8)19-7-20-12/h5-6,11,15H,3-4,7H2,1-2H3,(H,17,18).
What are the key properties of 2-(7-bromo-1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetic acid?
2-(7-bromo-1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetic acid has a molecular weight of 345.19 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetic acid is sourced from PubChem (CID 61001274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).