methyl 3-bromo-4-[[2-(cyclopenten-1-yl)ethylamino]methyl]benzoate

C16H20BrNO2 — CID 106174082

IUPACmethyl 3-bromo-4-[[2-(cyclopenten-1-yl)ethylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCCC2=CCCC2)c(Br)c1
InChIInChI=1S/C16H20BrNO2/c1-20-16(19)13-6-7-14(15(17)10-13)11-18-9-8-12-4-2-3-5-12/h4,6-7,10,18H,2-3,5,8-9,11H2,1H3
InChIKeyCFZAJDDACZGFMR-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.83
Rot. Bonds6

About methyl 3-bromo-4-[[2-(cyclopenten-1-yl)ethylamino]methyl]benzoate

methyl 3-bromo-4-[[2-(cyclopenten-1-yl)ethylamino]methyl]benzoate (PubChem CID 106174082) has the molecular formula C16H20BrNO2 and a molecular weight of 338.25 g/mol. Its IUPAC name is methyl 3-bromo-4-[[2-(cyclopenten-1-yl)ethylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[[2-(cyclopenten-1-yl)ethylamino]methyl]benzoate
PubChem CID106174082
Molecular FormulaC16H20BrNO2
Molecular Weight338.25 g/mol
Exact Mass337.07
IUPAC Namemethyl 3-bromo-4-[[2-(cyclopenten-1-yl)ethylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCCC2=CCCC2)c(Br)c1
InChIInChI=1S/C16H20BrNO2/c1-20-16(19)13-6-7-14(15(17)10-13)11-18-9-8-12-4-2-3-5-12/h4,6-7,10,18H,2-3,5,8-9,11H2,1H3
InChIKeyCFZAJDDACZGFMR-UHFFFAOYSA-N
XLogP3.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-bromo-4-[(4-hydroxybutylamino)methyl]benzoate
CID 106841871
methyl 3-bromo-4-[(2-ethoxyethylamino)methyl]benzoate
CID 102766529
methyl 3-[[2-(cyclopenten-1-yl)ethylamino]methyl]furan-2-carboxylate
CID 103923811
methyl 3-bromo-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzoate
CID 106325557
methyl 3-bromo-4-[[2-(diethylamino)ethylamino]methyl]benzoate
CID 102766429
methyl 3-bromo-4-[[2-(furan-2-yl)ethylamino]methyl]benzoate
CID 102766549
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-[[[3-(ethylamino)-3-oxopropyl]amino]methyl]benzoate
CID 102766837
methyl 3-bromo-4-[(4-methylsulfanylbutylamino)methyl]benzoate
CID 102766873
3-[[2-(cyclopenten-1-yl)ethylamino]methyl]-4-fluorobenzoic acid
CID 106178055
methyl 3-bromo-4-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzoate
CID 103006355
methyl 3-bromo-4-[(2-hydroxybutylamino)methyl]benzoate
CID 102766879

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[[2-(cyclopenten-1-yl)ethylamino]methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[[2-(cyclopenten-1-yl)ethylamino]methyl]benzoate (CID 106174082) is methyl 3-bromo-4-[[2-(cyclopenten-1-yl)ethylamino]methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[[2-(cyclopenten-1-yl)ethylamino]methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[[2-(cyclopenten-1-yl)ethylamino]methyl]benzoate is COC(=O)c1ccc(CNCCC2=CCCC2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[[2-(cyclopenten-1-yl)ethylamino]methyl]benzoate?
The InChIKey is CFZAJDDACZGFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2/c1-20-16(19)13-6-7-14(15(17)10-13)11-18-9-8-12-4-2-3-5-12/h4,6-7,10,18H,2-3,5,8-9,11H2,1H3.
What are the key properties of methyl 3-bromo-4-[[2-(cyclopenten-1-yl)ethylamino]methyl]benzoate?
methyl 3-bromo-4-[[2-(cyclopenten-1-yl)ethylamino]methyl]benzoate has a molecular weight of 338.25 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[[2-(cyclopenten-1-yl)ethylamino]methyl]benzoate is sourced from PubChem (CID 106174082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).