2-[(2-bromo-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid

C13H18BrFN2O2 — CID 107425936

IUPAC2-[(2-bromo-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)Cc1ccc(F)cc1Br
InChIInChI=1S/C13H18BrFN2O2/c1-16(2)5-6-17(9-13(18)19)8-10-3-4-11(15)7-12(10)14/h3-4,7H,5-6,8-9H2,1-2H3,(H,18,19)
InChIKeyUOYWLIINSLEHCM-UHFFFAOYSA-N
MW333.20 g/mol
LogP2.04
Rot. Bonds7

About 2-[(2-bromo-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid

2-[(2-bromo-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid (PubChem CID 107425936) has the molecular formula C13H18BrFN2O2 and a molecular weight of 333.20 g/mol. Its IUPAC name is 2-[(2-bromo-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-bromo-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
PubChem CID107425936
Molecular FormulaC13H18BrFN2O2
Molecular Weight333.20 g/mol
Exact Mass332.05
IUPAC Name2-[(2-bromo-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)Cc1ccc(F)cc1Br
InChIInChI=1S/C13H18BrFN2O2/c1-16(2)5-6-17(9-13(18)19)8-10-3-4-11(15)7-12(10)14/h3-4,7H,5-6,8-9H2,1-2H3,(H,18,19)
InChIKeyUOYWLIINSLEHCM-UHFFFAOYSA-N
XLogP2.04
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.20
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-bromo-4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107426116
2-[(2-bromo-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid
CID 60838444
2-[2-(dimethylamino)ethyl-[(2,4-dimethylphenyl)methyl]amino]acetic acid
CID 107426131
3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 55122575
2-[carboxymethyl-[(2,4-difluorophenyl)methyl]amino]acetic acid
CID 63645803
2-[(2-bromo-4-fluorophenyl)sulfonyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 103862497
2-[ethyl-[(4-fluoro-2-methylphenyl)methyl]amino]acetic acid
CID 65063539
3-[(2-bromo-4-fluorophenyl)methyl-tert-butylamino]propanoic acid
CID 54925812
2-[(2-bromo-5-fluorophenyl)methyl-prop-2-enylamino]acetic acid
CID 79276072
2-[(2-bromo-4-fluorophenyl)methyl-butylamino]ethanol
CID 60967044
1-(2-bromo-4-fluorophenyl)-3-(dimethylamino)-3-methylbutan-2-one
CID 79047983
2-[(2-bromo-4-fluorophenyl)methyl-propylamino]-N-(2-methylphenyl)acetamide
CID 30794360

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid?
The IUPAC name of 2-[(2-bromo-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid (CID 107425936) is 2-[(2-bromo-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[(2-bromo-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid?
The canonical SMILES for 2-[(2-bromo-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid is CN(C)CCN(CC(=O)O)Cc1ccc(F)cc1Br.
What is the InChIKey of 2-[(2-bromo-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid?
The InChIKey is UOYWLIINSLEHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O2/c1-16(2)5-6-17(9-13(18)19)8-10-3-4-11(15)7-12(10)14/h3-4,7H,5-6,8-9H2,1-2H3,(H,18,19).
What are the key properties of 2-[(2-bromo-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid?
2-[(2-bromo-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid has a molecular weight of 333.20 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid is sourced from PubChem (CID 107425936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).