sodium 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate

C16H22BrN2NaO2 — CID 23695093

IUPACsodium 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate
SMILESCCN(Cc1cc(C(=O)[O-])cc(Br)c1N)C1CCCCC1.[Na+]
InChIInChI=1S/C16H23BrN2O2.Na/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);/q;+1/p-1
InChIKeyAVKIDCLTDUJXRP-UHFFFAOYSA-M
MW377.26 g/mol
LogP-0.45
Rot. Bonds5

About sodium 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate

sodium 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate (PubChem CID 23695093) has the molecular formula C16H22BrN2NaO2 and a molecular weight of 377.26 g/mol. Its IUPAC name is sodium 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate.

Molecular Properties

Compound Namesodium 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate
PubChem CID23695093
Molecular FormulaC16H22BrN2NaO2
Molecular Weight377.26 g/mol
Exact Mass376.08
IUPAC Namesodium 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate
SMILESCCN(Cc1cc(C(=O)[O-])cc(Br)c1N)C1CCCCC1.[Na+]
InChIInChI=1S/C16H23BrN2O2.Na/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);/q;+1/p-1
InChIKeyAVKIDCLTDUJXRP-UHFFFAOYSA-M
XLogP-0.45
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate?
The IUPAC name of sodium 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate (CID 23695093) is sodium 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate.
What is the SMILES notation for sodium 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate?
The canonical SMILES for sodium 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate is CCN(Cc1cc(C(=O)[O-])cc(Br)c1N)C1CCCCC1.[Na+].
What is the InChIKey of sodium 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate?
The InChIKey is AVKIDCLTDUJXRP-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H23BrN2O2.Na/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);/q;+1/p-1.
What are the key properties of sodium 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate?
sodium 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate has a molecular weight of 377.26 g/mol, XLogP of -0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate is sourced from PubChem (CID 23695093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).