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

C16H24BrClN2O2 — CID 3043340

IUPAC4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoic acid;hydrochloride
SMILESCCN(Cc1cc(C(=O)O)cc(Br)c1N)C1CCCCC1.Cl
InChIInChI=1S/C16H23BrN2O2.ClH/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);1H
InChIKeyVEPMMKKALPHWAG-UHFFFAOYSA-N
MW391.74 g/mol
LogP4.31
Rot. Bonds5

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

4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoic acid;hydrochloride (PubChem CID 3043340) has the molecular formula C16H24BrClN2O2 and a molecular weight of 391.74 g/mol. Its IUPAC name is 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoic acid;hydrochloride
PubChem CID3043340
Molecular FormulaC16H24BrClN2O2
Molecular Weight391.74 g/mol
Exact Mass390.07
IUPAC Name4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoic acid;hydrochloride
SMILESCCN(Cc1cc(C(=O)O)cc(Br)c1N)C1CCCCC1.Cl
InChIInChI=1S/C16H23BrN2O2.ClH/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);1H
InChIKeyVEPMMKKALPHWAG-UHFFFAOYSA-N
XLogP4.31
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.74
LogP ≤ 54.31
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;hydrochloride?
The IUPAC name of 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoic acid;hydrochloride (CID 3043340) is 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoic acid;hydrochloride is CCN(Cc1cc(C(=O)O)cc(Br)c1N)C1CCCCC1.Cl.
What is the InChIKey of 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoic acid;hydrochloride?
The InChIKey is VEPMMKKALPHWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2.ClH/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);1H.
What are the key properties of 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoic acid;hydrochloride?
4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoic acid;hydrochloride has a molecular weight of 391.74 g/mol, XLogP of 4.31, 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;hydrochloride is sourced from PubChem (CID 3043340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).