2-[(3-bromo-2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid

C13H16BrClN2O3 — CID 107423704

IUPAC2-[(3-bromo-2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)C(=O)c1cccc(Br)c1Cl
InChIInChI=1S/C13H16BrClN2O3/c1-16(2)6-7-17(8-11(18)19)13(20)9-4-3-5-10(14)12(9)15/h3-5H,6-8H2,1-2H3,(H,18,19)
InChIKeySIIGDQNYNDXVDJ-UHFFFAOYSA-N
MW363.64 g/mol
LogP2.19
Rot. Bonds6

About 2-[(3-bromo-2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid

2-[(3-bromo-2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid (PubChem CID 107423704) has the molecular formula C13H16BrClN2O3 and a molecular weight of 363.64 g/mol. Its IUPAC name is 2-[(3-bromo-2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(3-bromo-2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid
PubChem CID107423704
Molecular FormulaC13H16BrClN2O3
Molecular Weight363.64 g/mol
Exact Mass362.00
IUPAC Name2-[(3-bromo-2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)C(=O)c1cccc(Br)c1Cl
InChIInChI=1S/C13H16BrClN2O3/c1-16(2)6-7-17(8-11(18)19)13(20)9-4-3-5-10(14)12(9)15/h3-5H,6-8H2,1-2H3,(H,18,19)
InChIKeySIIGDQNYNDXVDJ-UHFFFAOYSA-N
XLogP2.19
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.64
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-bromo-3-methylbenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107981567
3-bromo-2-chloro-N,N-diethylbenzamide
CID 103975185
3-bromo-2-chloro-N-methyl-N-(2-methylprop-2-enyl)benzamide
CID 103993167
2-[(2,3-dichlorobenzoyl)-ethylamino]acetic acid
CID 54901309
2-[(2-bromobenzoyl)-propylamino]acetic acid
CID 61011660
2-[2-(dimethylamino)ethyl-(2-methylsulfanylbenzoyl)amino]acetic acid
CID 107424030
3-bromo-2-chloro-N-(cyanomethyl)-N-ethylbenzamide
CID 103989186
2-[(2-bromobenzoyl)-(carboxymethyl)amino]acetic acid
CID 63649912
3-bromo-2-chloro-N,N-bis(2-cyanoethyl)benzamide
CID 113362626
3-bromo-N-butyl-2-chloro-N-(2-hydroxyethyl)benzamide
CID 113365401
methyl 2-[(3-bromo-2-chlorobenzoyl)-methylamino]acetate
CID 103994339
3-bromo-2-chloro-N-methyl-N-(3-methylbutyl)benzamide
CID 103988541

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid?
The IUPAC name of 2-[(3-bromo-2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid (CID 107423704) is 2-[(3-bromo-2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[(3-bromo-2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid?
The canonical SMILES for 2-[(3-bromo-2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid is CN(C)CCN(CC(=O)O)C(=O)c1cccc(Br)c1Cl.
What is the InChIKey of 2-[(3-bromo-2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid?
The InChIKey is SIIGDQNYNDXVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN2O3/c1-16(2)6-7-17(8-11(18)19)13(20)9-4-3-5-10(14)12(9)15/h3-5H,6-8H2,1-2H3,(H,18,19).
What are the key properties of 2-[(3-bromo-2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid?
2-[(3-bromo-2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid has a molecular weight of 363.64 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid is sourced from PubChem (CID 107423704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).