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

C12H14BrNO2 — CID 21107188

IUPAC4-bromo-2-[[cyclopropyl(methyl)amino]methyl]benzoic acid
SMILESCN(Cc1cc(Br)ccc1C(=O)O)C1CC1
InChIInChI=1S/C12H14BrNO2/c1-14(10-3-4-10)7-8-6-9(13)2-5-11(8)12(15)16/h2,5-6,10H,3-4,7H2,1H3,(H,15,16)
InChIKeyARNMVIUJOABCII-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.74
Rot. Bonds4

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

4-bromo-2-[[cyclopropyl(methyl)amino]methyl]benzoic acid (PubChem CID 21107188) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 4-bromo-2-[[cyclopropyl(methyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[[cyclopropyl(methyl)amino]methyl]benzoic acid
PubChem CID21107188
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name4-bromo-2-[[cyclopropyl(methyl)amino]methyl]benzoic acid
SMILESCN(Cc1cc(Br)ccc1C(=O)O)C1CC1
InChIInChI=1S/C12H14BrNO2/c1-14(10-3-4-10)7-8-6-9(13)2-5-11(8)12(15)16/h2,5-6,10H,3-4,7H2,1H3,(H,15,16)
InChIKeyARNMVIUJOABCII-UHFFFAOYSA-N
XLogP2.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[cyclopropyl(methyl)amino]methyl]benzoic acid?
The IUPAC name of 4-bromo-2-[[cyclopropyl(methyl)amino]methyl]benzoic acid (CID 21107188) is 4-bromo-2-[[cyclopropyl(methyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-bromo-2-[[cyclopropyl(methyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-bromo-2-[[cyclopropyl(methyl)amino]methyl]benzoic acid is CN(Cc1cc(Br)ccc1C(=O)O)C1CC1.
What is the InChIKey of 4-bromo-2-[[cyclopropyl(methyl)amino]methyl]benzoic acid?
The InChIKey is ARNMVIUJOABCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-14(10-3-4-10)7-8-6-9(13)2-5-11(8)12(15)16/h2,5-6,10H,3-4,7H2,1H3,(H,15,16).
What are the key properties of 4-bromo-2-[[cyclopropyl(methyl)amino]methyl]benzoic acid?
4-bromo-2-[[cyclopropyl(methyl)amino]methyl]benzoic acid has a molecular weight of 284.15 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[cyclopropyl(methyl)amino]methyl]benzoic acid is sourced from PubChem (CID 21107188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).