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

C17H25BrN2O2 — CID 56619198

IUPACmethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate
SMILESCCN(Cc1cc(C(=O)OC)cc(Br)c1N)C1CCCCC1
InChIInChI=1S/C17H25BrN2O2/c1-3-20(14-7-5-4-6-8-14)11-13-9-12(17(21)22-2)10-15(18)16(13)19/h9-10,14H,3-8,11,19H2,1-2H3
InChIKeyRXLRWKJEPUQKNB-UHFFFAOYSA-N
MW369.30 g/mol
LogP3.97
Rot. Bonds5

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

methyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate (PubChem CID 56619198) has the molecular formula C17H25BrN2O2 and a molecular weight of 369.30 g/mol. Its IUPAC name is methyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate
PubChem CID56619198
Molecular FormulaC17H25BrN2O2
Molecular Weight369.30 g/mol
Exact Mass368.11
IUPAC Namemethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate
SMILESCCN(Cc1cc(C(=O)OC)cc(Br)c1N)C1CCCCC1
InChIInChI=1S/C17H25BrN2O2/c1-3-20(14-7-5-4-6-8-14)11-13-9-12(17(21)22-2)10-15(18)16(13)19/h9-10,14H,3-8,11,19H2,1-2H3
InChIKeyRXLRWKJEPUQKNB-UHFFFAOYSA-N
XLogP3.97
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 53.97
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 methyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate?
The IUPAC name of methyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate (CID 56619198) is methyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate is CCN(Cc1cc(C(=O)OC)cc(Br)c1N)C1CCCCC1.
What is the InChIKey of methyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate?
The InChIKey is RXLRWKJEPUQKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O2/c1-3-20(14-7-5-4-6-8-14)11-13-9-12(17(21)22-2)10-15(18)16(13)19/h9-10,14H,3-8,11,19H2,1-2H3.
What are the key properties of methyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate?
methyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate has a molecular weight of 369.30 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate is sourced from PubChem (CID 56619198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).