4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoic acid

C15H21BrN2O2 — CID 3043345

IUPAC4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoic acid
SMILESCN(Cc1cc(C(=O)O)cc(Br)c1N)C1CCCCC1
InChIInChI=1S/C15H21BrN2O2/c1-18(12-5-3-2-4-6-12)9-11-7-10(15(19)20)8-13(16)14(11)17/h7-8,12H,2-6,9,17H2,1H3,(H,19,20)
InChIKeyZJMVCJABJWWINR-UHFFFAOYSA-N
MW341.25 g/mol
LogP3.49
Rot. Bonds4

About 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoic acid

4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoic acid (PubChem CID 3043345) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoic acid
PubChem CID3043345
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoic acid
SMILESCN(Cc1cc(C(=O)O)cc(Br)c1N)C1CCCCC1
InChIInChI=1S/C15H21BrN2O2/c1-18(12-5-3-2-4-6-12)9-11-7-10(15(19)20)8-13(16)14(11)17/h7-8,12H,2-6,9,17H2,1H3,(H,19,20)
InChIKeyZJMVCJABJWWINR-UHFFFAOYSA-N
XLogP3.49
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoic acid?
The IUPAC name of 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoic acid (CID 3043345) is 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoic acid is CN(Cc1cc(C(=O)O)cc(Br)c1N)C1CCCCC1.
What is the InChIKey of 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoic acid?
The InChIKey is ZJMVCJABJWWINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-18(12-5-3-2-4-6-12)9-11-7-10(15(19)20)8-13(16)14(11)17/h7-8,12H,2-6,9,17H2,1H3,(H,19,20).
What are the key properties of 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoic acid?
4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoic acid has a molecular weight of 341.25 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoic acid is sourced from PubChem (CID 3043345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).