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

C13H18BrClN2O2 — CID 107426116

IUPAC2-[(2-bromo-4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)Cc1ccc(Cl)cc1Br
InChIInChI=1S/C13H18BrClN2O2/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)
InChIKeyFILCOAMEDFIZMI-UHFFFAOYSA-N
MW349.66 g/mol
LogP2.55
Rot. Bonds7

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

2-[(2-bromo-4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid (PubChem CID 107426116) has the molecular formula C13H18BrClN2O2 and a molecular weight of 349.66 g/mol. Its IUPAC name is 2-[(2-bromo-4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-bromo-4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
PubChem CID107426116
Molecular FormulaC13H18BrClN2O2
Molecular Weight349.66 g/mol
Exact Mass348.02
IUPAC Name2-[(2-bromo-4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)Cc1ccc(Cl)cc1Br
InChIInChI=1S/C13H18BrClN2O2/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)
InChIKeyFILCOAMEDFIZMI-UHFFFAOYSA-N
XLogP2.55
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.66
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-bromo-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425936
2-[2-(dimethylamino)ethyl-[(2,4-dimethylphenyl)methyl]amino]acetic acid
CID 107426131
2-[(3-chloro-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425991
2-[carboxymethyl-[(2,4-dichlorophenyl)methyl]amino]acetic acid
CID 55246702
2-[carboxymethyl-[(5-chloro-2-fluorophenyl)methyl]amino]acetic acid
CID 114866921
2-[2-(2-bromo-4-chlorophenoxy)ethyl-(carboxymethyl)amino]acetic acid
CID 63645272
N-[(2-bromo-4-chlorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 81495683
2-[(2-bromo-5-hydroxyphenyl)methyl-propylamino]acetic acid
CID 122040276
2-[(4-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]acetic acid
CID 62102758
2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]acetic acid
CID 119135294
N-[(2-bromo-4-chlorophenyl)methyl]ethanamine
CID 81497013
2-[2-(dimethylamino)ethyl-[(2-hydroxy-3-methoxyphenyl)methyl]amino]acetic acid
CID 107426429

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid?
The IUPAC name of 2-[(2-bromo-4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid (CID 107426116) is 2-[(2-bromo-4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[(2-bromo-4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid?
The canonical SMILES for 2-[(2-bromo-4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid is CN(C)CCN(CC(=O)O)Cc1ccc(Cl)cc1Br.
What is the InChIKey of 2-[(2-bromo-4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid?
The InChIKey is FILCOAMEDFIZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClN2O2/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-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid?
2-[(2-bromo-4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid has a molecular weight of 349.66 g/mol, XLogP of 2.55, 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-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid is sourced from PubChem (CID 107426116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).