2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzoic acid

C15H22BrFN2O2 — CID 107540166

IUPAC2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzoic acid
SMILESCC(C)CN(CCN(C)C)c1ccc(C(=O)O)c(Br)c1F
InChIInChI=1S/C15H22BrFN2O2/c1-10(2)9-19(8-7-18(3)4)12-6-5-11(15(20)21)13(16)14(12)17/h5-6,10H,7-9H2,1-4H3,(H,20,21)
InChIKeyMBVGBKNVDFIWOT-UHFFFAOYSA-N
MW361.26 g/mol
LogP3.31
Rot. Bonds7

About 2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzoic acid

2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzoic acid (PubChem CID 107540166) has the molecular formula C15H22BrFN2O2 and a molecular weight of 361.26 g/mol. Its IUPAC name is 2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzoic acid
PubChem CID107540166
Molecular FormulaC15H22BrFN2O2
Molecular Weight361.26 g/mol
Exact Mass360.08
IUPAC Name2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzoic acid
SMILESCC(C)CN(CCN(C)C)c1ccc(C(=O)O)c(Br)c1F
InChIInChI=1S/C15H22BrFN2O2/c1-10(2)9-19(8-7-18(3)4)12-6-5-11(15(20)21)13(16)14(12)17/h5-6,10H,7-9H2,1-4H3,(H,20,21)
InChIKeyMBVGBKNVDFIWOT-UHFFFAOYSA-N
XLogP3.31
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzoic acid
CID 107540550
2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzonitrile
CID 107533490
2-bromo-4-(dipropylamino)-3-fluorobenzoic acid
CID 107540106
2-amino-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]benzoic acid
CID 104500469
2-bromo-4-[cyclopropyl(methyl)amino]-3-fluorobenzoic acid
CID 107540121
2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-6-methylpyridine-3-carboxylic acid
CID 62702018
4-[2-(dimethylamino)ethyl-methylamino]-2,3-difluorobenzoic acid
CID 107935744
2-bromo-4-[2,2-dimethylpropyl(methyl)amino]-3-fluorobenzoic acid
CID 107540222
2-bromo-4-[cyclopropylmethyl(propyl)amino]-3-fluorobenzoic acid
CID 107540182
2-bromo-4-[2-(dimethylamino)ethyl-propylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107535921
2-bromo-3-fluoro-4-(3-methylbutylsulfanyl)benzoic acid
CID 107758007
3-chloro-2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]pyridine-4-carboxylic acid
CID 107062353

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzoic acid?
The IUPAC name of 2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzoic acid (CID 107540166) is 2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzoic acid.
What is the SMILES notation for 2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzoic acid?
The canonical SMILES for 2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzoic acid is CC(C)CN(CCN(C)C)c1ccc(C(=O)O)c(Br)c1F.
What is the InChIKey of 2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzoic acid?
The InChIKey is MBVGBKNVDFIWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrFN2O2/c1-10(2)9-19(8-7-18(3)4)12-6-5-11(15(20)21)13(16)14(12)17/h5-6,10H,7-9H2,1-4H3,(H,20,21).
What are the key properties of 2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzoic acid?
2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzoic acid has a molecular weight of 361.26 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzoic acid is sourced from PubChem (CID 107540166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).