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

C16H23BrN2O2 — CID 3043341

IUPAC4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoic acid
SMILESCCN(Cc1cc(C(=O)O)cc(Br)c1N)C1CCCCC1
InChIInChI=1S/C16H23BrN2O2/c1-2-19(13-6-4-3-5-7-13)10-12-8-11(16(20)21)9-14(17)15(12)18/h8-9,13H,2-7,10,18H2,1H3,(H,20,21)
InChIKeyZKNDQOZIXWLLJA-UHFFFAOYSA-N
MW355.28 g/mol
LogP3.88
Rot. Bonds5

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

4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoic acid (PubChem CID 3043341) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoic acid
PubChem CID3043341
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoic acid
SMILESCCN(Cc1cc(C(=O)O)cc(Br)c1N)C1CCCCC1
InChIInChI=1S/C16H23BrN2O2/c1-2-19(13-6-4-3-5-7-13)10-12-8-11(16(20)21)9-14(17)15(12)18/h8-9,13H,2-7,10,18H2,1H3,(H,20,21)
InChIKeyZKNDQOZIXWLLJA-UHFFFAOYSA-N
XLogP3.88
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 53.88
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(ethyl)amino]methyl]benzoic acid?
The IUPAC name of 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoic acid (CID 3043341) is 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoic acid is CCN(Cc1cc(C(=O)O)cc(Br)c1N)C1CCCCC1.
What is the InChIKey of 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoic acid?
The InChIKey is ZKNDQOZIXWLLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-2-19(13-6-4-3-5-7-13)10-12-8-11(16(20)21)9-14(17)15(12)18/h8-9,13H,2-7,10,18H2,1H3,(H,20,21).
What are the key properties of 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoic acid?
4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoic acid has a molecular weight of 355.28 g/mol, XLogP of 3.88, 5 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(ethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 3043341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).