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

C14H19BrN2O3 — CID 107981567

IUPAC2-[(2-bromo-3-methylbenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCc1cccc(C(=O)N(CCN(C)C)CC(=O)O)c1Br
InChIInChI=1S/C14H19BrN2O3/c1-10-5-4-6-11(13(10)15)14(20)17(9-12(18)19)8-7-16(2)3/h4-6H,7-9H2,1-3H3,(H,18,19)
InChIKeyORUBBUUKDPIXRD-UHFFFAOYSA-N
MW343.22 g/mol
LogP1.85
Rot. Bonds6

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

2-[(2-bromo-3-methylbenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid (PubChem CID 107981567) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 2-[(2-bromo-3-methylbenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-bromo-3-methylbenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid
PubChem CID107981567
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name2-[(2-bromo-3-methylbenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCc1cccc(C(=O)N(CCN(C)C)CC(=O)O)c1Br
InChIInChI=1S/C14H19BrN2O3/c1-10-5-4-6-11(13(10)15)14(20)17(9-12(18)19)8-7-16(2)3/h4-6H,7-9H2,1-3H3,(H,18,19)
InChIKeyORUBBUUKDPIXRD-UHFFFAOYSA-N
XLogP1.85
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromo-2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107423704
2-[(2-bromo-3-methylbenzoyl)-tert-butylamino]acetic acid
CID 107981503
2-[2-(dimethylamino)ethyl-(2-methylsulfanylbenzoyl)amino]acetic acid
CID 107424030
3-[carboxymethyl-(2-methylbenzoyl)amino]propanoic acid
CID 82324586
2-[(2-iodo-3-methylbenzoyl)-propylamino]acetic acid
CID 113263220
2-[2-(dimethylamino)ethyl-(4-fluoro-2-iodobenzoyl)amino]acetic acid
CID 103802814
2-[2-(dimethylamino)ethyl-(2-methyl-5-methylsulfanylbenzoyl)amino]acetic acid
CID 103802836
2-[(2-bromobenzoyl)-propylamino]acetic acid
CID 61011660
2-[(6-aminopyridine-2-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid
CID 121495268
2-[(2,3-dimethylbenzoyl)-(2-phenylethyl)amino]acetic acid
CID 119347338
2-bromo-N-hexyl-N-(2-hydroxyethyl)-3-methylbenzamide
CID 103853368
2-[1-benzofuran-3-carbonyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 103802927

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-3-methylbenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid?
The IUPAC name of 2-[(2-bromo-3-methylbenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid (CID 107981567) is 2-[(2-bromo-3-methylbenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[(2-bromo-3-methylbenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid?
The canonical SMILES for 2-[(2-bromo-3-methylbenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid is Cc1cccc(C(=O)N(CCN(C)C)CC(=O)O)c1Br.
What is the InChIKey of 2-[(2-bromo-3-methylbenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid?
The InChIKey is ORUBBUUKDPIXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-10-5-4-6-11(13(10)15)14(20)17(9-12(18)19)8-7-16(2)3/h4-6H,7-9H2,1-3H3,(H,18,19).
What are the key properties of 2-[(2-bromo-3-methylbenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid?
2-[(2-bromo-3-methylbenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid has a molecular weight of 343.22 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-3-methylbenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid is sourced from PubChem (CID 107981567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).