4-bromo-2-[3,3-dimethylbutan-2-yl(methyl)amino]benzoic acid

C14H20BrNO2 — CID 55222858

IUPAC4-bromo-2-[3,3-dimethylbutan-2-yl(methyl)amino]benzoic acid
SMILESCC(N(C)c1cc(Br)ccc1C(=O)O)C(C)(C)C
InChIInChI=1S/C14H20BrNO2/c1-9(14(2,3)4)16(5)12-8-10(15)6-7-11(12)13(17)18/h6-9H,1-5H3,(H,17,18)
InChIKeyXHAMBHJHRUDPRO-UHFFFAOYSA-N
MW314.22 g/mol
LogP4.02
Rot. Bonds3

About 4-bromo-2-[3,3-dimethylbutan-2-yl(methyl)amino]benzoic acid

4-bromo-2-[3,3-dimethylbutan-2-yl(methyl)amino]benzoic acid (PubChem CID 55222858) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 4-bromo-2-[3,3-dimethylbutan-2-yl(methyl)amino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[3,3-dimethylbutan-2-yl(methyl)amino]benzoic acid
PubChem CID55222858
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name4-bromo-2-[3,3-dimethylbutan-2-yl(methyl)amino]benzoic acid
SMILESCC(N(C)c1cc(Br)ccc1C(=O)O)C(C)(C)C
InChIInChI=1S/C14H20BrNO2/c1-9(14(2,3)4)16(5)12-8-10(15)6-7-11(12)13(17)18/h6-9H,1-5H3,(H,17,18)
InChIKeyXHAMBHJHRUDPRO-UHFFFAOYSA-N
XLogP4.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-[methyl(propan-2-yl)amino]benzoic acid
CID 114895602
4-[3,3-dimethylbutan-2-yl(methyl)amino]-2-fluorobenzoic acid
CID 115485333
4-[3,3-dimethylbutan-2-yl(methyl)amino]-3-methylbenzoic acid
CID 62120440
4-bromo-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]benzoic acid
CID 43375091
4-bromo-2-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]benzoic acid
CID 61448927
4-bromo-2-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]benzoic acid
CID 61202518
4-bromo-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]benzoic acid
CID 43375083
2-[(4-bromo-2-hydroxybenzoyl)-methylamino]propanoic acid
CID 62627469
3-amino-2-[3,3-dimethylbutan-2-yl(methyl)amino]benzoic acid
CID 112578604
4-bromo-2-(2-methylpropyl)benzoic acid
CID 24824351
2,4-dibromobenzoic acid
CID 11896
5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-methoxybenzoic acid
CID 65339601

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[3,3-dimethylbutan-2-yl(methyl)amino]benzoic acid?
The IUPAC name of 4-bromo-2-[3,3-dimethylbutan-2-yl(methyl)amino]benzoic acid (CID 55222858) is 4-bromo-2-[3,3-dimethylbutan-2-yl(methyl)amino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[3,3-dimethylbutan-2-yl(methyl)amino]benzoic acid?
The canonical SMILES for 4-bromo-2-[3,3-dimethylbutan-2-yl(methyl)amino]benzoic acid is CC(N(C)c1cc(Br)ccc1C(=O)O)C(C)(C)C.
What is the InChIKey of 4-bromo-2-[3,3-dimethylbutan-2-yl(methyl)amino]benzoic acid?
The InChIKey is XHAMBHJHRUDPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-9(14(2,3)4)16(5)12-8-10(15)6-7-11(12)13(17)18/h6-9H,1-5H3,(H,17,18).
What are the key properties of 4-bromo-2-[3,3-dimethylbutan-2-yl(methyl)amino]benzoic acid?
4-bromo-2-[3,3-dimethylbutan-2-yl(methyl)amino]benzoic acid has a molecular weight of 314.22 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[3,3-dimethylbutan-2-yl(methyl)amino]benzoic acid is sourced from PubChem (CID 55222858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).