methyl 3-bromo-4-[[2-(diethylamino)ethylamino]methyl]benzoate

C15H23BrN2O2 — CID 102766429

IUPACmethyl 3-bromo-4-[[2-(diethylamino)ethylamino]methyl]benzoate
SMILESCCN(CC)CCNCc1ccc(C(=O)OC)cc1Br
InChIInChI=1S/C15H23BrN2O2/c1-4-18(5-2)9-8-17-11-13-7-6-12(10-14(13)16)15(19)20-3/h6-7,10,17H,4-5,8-9,11H2,1-3H3
InChIKeyWCVJERXUHLTJNH-UHFFFAOYSA-N
MW343.27 g/mol
LogP2.67
Rot. Bonds8

About methyl 3-bromo-4-[[2-(diethylamino)ethylamino]methyl]benzoate

methyl 3-bromo-4-[[2-(diethylamino)ethylamino]methyl]benzoate (PubChem CID 102766429) has the molecular formula C15H23BrN2O2 and a molecular weight of 343.27 g/mol. Its IUPAC name is methyl 3-bromo-4-[[2-(diethylamino)ethylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[[2-(diethylamino)ethylamino]methyl]benzoate
PubChem CID102766429
Molecular FormulaC15H23BrN2O2
Molecular Weight343.27 g/mol
Exact Mass342.09
IUPAC Namemethyl 3-bromo-4-[[2-(diethylamino)ethylamino]methyl]benzoate
SMILESCCN(CC)CCNCc1ccc(C(=O)OC)cc1Br
InChIInChI=1S/C15H23BrN2O2/c1-4-18(5-2)9-8-17-11-13-7-6-12(10-14(13)16)15(19)20-3/h6-7,10,17H,4-5,8-9,11H2,1-3H3
InChIKeyWCVJERXUHLTJNH-UHFFFAOYSA-N
XLogP2.67
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-bromo-4-[(2-ethoxyethylamino)methyl]benzoate
CID 102766529
methyl 3-bromo-4-[(4-hydroxybutylamino)methyl]benzoate
CID 106841871
methyl 3-bromo-4-[[[3-(ethylamino)-3-oxopropyl]amino]methyl]benzoate
CID 102766837
methyl 3-bromo-4-[[1-(diethylamino)propan-2-ylamino]methyl]benzoate
CID 102766625
methyl 3-bromo-4-[(2-hydroxybutylamino)methyl]benzoate
CID 102766879
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-[(4-methylsulfanylbutylamino)methyl]benzoate
CID 102766873
methyl 3-bromo-4-[(2,2-dimethylbutylamino)methyl]benzoate
CID 103461407
methyl 3-bromo-4-[[2-(furan-2-yl)ethylamino]methyl]benzoate
CID 102766549
methyl 4-bromo-3-(diethylaminomethyl)benzoate
CID 169410385
methyl 3-bromo-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]benzoate
CID 106004345
methyl 3-bromo-4-[[2-(cyclopenten-1-yl)ethylamino]methyl]benzoate
CID 106174082

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[[2-(diethylamino)ethylamino]methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[[2-(diethylamino)ethylamino]methyl]benzoate (CID 102766429) is methyl 3-bromo-4-[[2-(diethylamino)ethylamino]methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[[2-(diethylamino)ethylamino]methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[[2-(diethylamino)ethylamino]methyl]benzoate is CCN(CC)CCNCc1ccc(C(=O)OC)cc1Br.
What is the InChIKey of methyl 3-bromo-4-[[2-(diethylamino)ethylamino]methyl]benzoate?
The InChIKey is WCVJERXUHLTJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O2/c1-4-18(5-2)9-8-17-11-13-7-6-12(10-14(13)16)15(19)20-3/h6-7,10,17H,4-5,8-9,11H2,1-3H3.
What are the key properties of methyl 3-bromo-4-[[2-(diethylamino)ethylamino]methyl]benzoate?
methyl 3-bromo-4-[[2-(diethylamino)ethylamino]methyl]benzoate has a molecular weight of 343.27 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[[2-(diethylamino)ethylamino]methyl]benzoate is sourced from PubChem (CID 102766429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).