4-bromo-2-[2-[ethyl(methyl)amino]ethylamino]benzoic acid

C12H17BrN2O2 — CID 114907266

IUPAC4-bromo-2-[2-[ethyl(methyl)amino]ethylamino]benzoic acid
SMILESCCN(C)CCNc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C12H17BrN2O2/c1-3-15(2)7-6-14-11-8-9(13)4-5-10(11)12(16)17/h4-5,8,14H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyTVNVLYPYHASQJN-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.51
Rot. Bonds6

About 4-bromo-2-[2-[ethyl(methyl)amino]ethylamino]benzoic acid

4-bromo-2-[2-[ethyl(methyl)amino]ethylamino]benzoic acid (PubChem CID 114907266) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is 4-bromo-2-[2-[ethyl(methyl)amino]ethylamino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[2-[ethyl(methyl)amino]ethylamino]benzoic acid
PubChem CID114907266
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name4-bromo-2-[2-[ethyl(methyl)amino]ethylamino]benzoic acid
SMILESCCN(C)CCNc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C12H17BrN2O2/c1-3-15(2)7-6-14-11-8-9(13)4-5-10(11)12(16)17/h4-5,8,14H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyTVNVLYPYHASQJN-UHFFFAOYSA-N
XLogP2.51
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[ethyl(methyl)amino]ethylamino]-4-methoxybenzoic acid
CID 81304682
4-bromo-2-(2-methylsulfonylethylamino)benzoic acid
CID 114907175
5-bromo-2-[2-[ethyl(methyl)amino]ethylamino]pyridine-3-carboxylic acid
CID 62634793
4-bromo-2-(4-methylsulfanylbutylamino)benzoic acid
CID 114907526
4-bromo-2-(3-methylsulfinylpropylamino)benzoic acid
CID 114907525
2-amino-3-[2-[ethyl(methyl)amino]ethylamino]benzoic acid
CID 115545898
4-bromo-2-(2-cyclopropylethylamino)benzoic acid
CID 114907421
4-bromo-2-(7-methyloctylamino)benzoic acid
CID 107818202
2-[2-[ethyl(methyl)amino]ethylamino]-5-nitrobenzoic acid
CID 55097837
4-bromo-2-(4,4,4-trifluorobutylamino)benzoic acid
CID 114907470
4-bromo-2-(methylamino)benzoic acid
CID 13384102
4-bromo-2-(3-methylbut-2-enylamino)benzoic acid
CID 56648168

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-[ethyl(methyl)amino]ethylamino]benzoic acid?
The IUPAC name of 4-bromo-2-[2-[ethyl(methyl)amino]ethylamino]benzoic acid (CID 114907266) is 4-bromo-2-[2-[ethyl(methyl)amino]ethylamino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[2-[ethyl(methyl)amino]ethylamino]benzoic acid?
The canonical SMILES for 4-bromo-2-[2-[ethyl(methyl)amino]ethylamino]benzoic acid is CCN(C)CCNc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-[2-[ethyl(methyl)amino]ethylamino]benzoic acid?
The InChIKey is TVNVLYPYHASQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-3-15(2)7-6-14-11-8-9(13)4-5-10(11)12(16)17/h4-5,8,14H,3,6-7H2,1-2H3,(H,16,17).
What are the key properties of 4-bromo-2-[2-[ethyl(methyl)amino]ethylamino]benzoic acid?
4-bromo-2-[2-[ethyl(methyl)amino]ethylamino]benzoic acid has a molecular weight of 301.18 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-[ethyl(methyl)amino]ethylamino]benzoic acid is sourced from PubChem (CID 114907266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).