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

C14H20BrNO2 — CID 107282175

IUPAC2-bromo-4-[ethyl(2-methylbutyl)amino]benzoic acid
SMILESCCC(C)CN(CC)c1ccc(C(=O)O)c(Br)c1
InChIInChI=1S/C14H20BrNO2/c1-4-10(3)9-16(5-2)11-6-7-12(14(17)18)13(15)8-11/h6-8,10H,4-5,9H2,1-3H3,(H,17,18)
InChIKeyINRMKEIMZPGGCQ-UHFFFAOYSA-N
MW314.22 g/mol
LogP4.02
Rot. Bonds6

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

2-bromo-4-[ethyl(2-methylbutyl)amino]benzoic acid (PubChem CID 107282175) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 2-bromo-4-[ethyl(2-methylbutyl)amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-4-[ethyl(2-methylbutyl)amino]benzoic acid
PubChem CID107282175
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name2-bromo-4-[ethyl(2-methylbutyl)amino]benzoic acid
SMILESCCC(C)CN(CC)c1ccc(C(=O)O)c(Br)c1
InChIInChI=1S/C14H20BrNO2/c1-4-10(3)9-16(5-2)11-6-7-12(14(17)18)13(15)8-11/h6-8,10H,4-5,9H2,1-3H3,(H,17,18)
InChIKeyINRMKEIMZPGGCQ-UHFFFAOYSA-N
XLogP4.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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

2-bromo-4-[ethyl(2-methylpropyl)amino]benzoic acid
CID 107281883
4-(diethylamino)-2-(3-methylbutyl)benzoic acid
CID 18401314
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CID 107084418
4-[ethyl(2-methylpropyl)amino]-2-nitrobenzoic acid
CID 113419617
2-chloro-4-[ethyl(2-methylbutyl)amino]-N'-hydroxybenzenecarboximidamide
CID 79477944
2-chloro-4-(diethylamino)benzoic acid
CID 62945761
2,4-dibromo-N-methyl-N-(2-methylbutyl)benzamide
CID 103882827
2-bromo-4-[(1R)-1-bromoethyl]benzoic acid
CID 97049467
3-N-ethyl-3-N-(2-methylbutyl)benzene-1,3-diamine
CID 63229637
2-[3-bromo-4-carbamothioyl-N-(2-methylpropyl)anilino]acetamide
CID 107277610
3-amino-2-[ethyl(2-methylbutyl)amino]pyridine-4-carboxylic acid
CID 79470438
2-chloro-5-(diethylamino)benzoic acid
CID 79695041

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[ethyl(2-methylbutyl)amino]benzoic acid?
The IUPAC name of 2-bromo-4-[ethyl(2-methylbutyl)amino]benzoic acid (CID 107282175) is 2-bromo-4-[ethyl(2-methylbutyl)amino]benzoic acid.
What is the SMILES notation for 2-bromo-4-[ethyl(2-methylbutyl)amino]benzoic acid?
The canonical SMILES for 2-bromo-4-[ethyl(2-methylbutyl)amino]benzoic acid is CCC(C)CN(CC)c1ccc(C(=O)O)c(Br)c1.
What is the InChIKey of 2-bromo-4-[ethyl(2-methylbutyl)amino]benzoic acid?
The InChIKey is INRMKEIMZPGGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-4-10(3)9-16(5-2)11-6-7-12(14(17)18)13(15)8-11/h6-8,10H,4-5,9H2,1-3H3,(H,17,18).
What are the key properties of 2-bromo-4-[ethyl(2-methylbutyl)amino]benzoic acid?
2-bromo-4-[ethyl(2-methylbutyl)amino]benzoic acid has a molecular weight of 314.22 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[ethyl(2-methylbutyl)amino]benzoic acid is sourced from PubChem (CID 107282175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).