methyl 3-bromo-4-[[[3-(ethylamino)-3-oxopropyl]amino]methyl]benzoate

C14H19BrN2O3 — CID 102766837

IUPACmethyl 3-bromo-4-[[[3-(ethylamino)-3-oxopropyl]amino]methyl]benzoate
SMILESCCNC(=O)CCNCc1ccc(C(=O)OC)cc1Br
InChIInChI=1S/C14H19BrN2O3/c1-3-17-13(18)6-7-16-9-11-5-4-10(8-12(11)15)14(19)20-2/h4-5,8,16H,3,6-7,9H2,1-2H3,(H,17,18)
InChIKeyBVXVWMJMLMRCDT-UHFFFAOYSA-N
MW343.22 g/mol
LogP1.85
Rot. Bonds7

About methyl 3-bromo-4-[[[3-(ethylamino)-3-oxopropyl]amino]methyl]benzoate

methyl 3-bromo-4-[[[3-(ethylamino)-3-oxopropyl]amino]methyl]benzoate (PubChem CID 102766837) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is methyl 3-bromo-4-[[[3-(ethylamino)-3-oxopropyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[[[3-(ethylamino)-3-oxopropyl]amino]methyl]benzoate
PubChem CID102766837
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Namemethyl 3-bromo-4-[[[3-(ethylamino)-3-oxopropyl]amino]methyl]benzoate
SMILESCCNC(=O)CCNCc1ccc(C(=O)OC)cc1Br
InChIInChI=1S/C14H19BrN2O3/c1-3-17-13(18)6-7-16-9-11-5-4-10(8-12(11)15)14(19)20-2/h4-5,8,16H,3,6-7,9H2,1-2H3,(H,17,18)
InChIKeyBVXVWMJMLMRCDT-UHFFFAOYSA-N
XLogP1.85
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-bromo-4-[[[3-(ethylamino)-3-oxopropyl]amino]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-bromo-4-[(2-ethoxyethylamino)methyl]benzoate
CID 102766529
methyl 3-bromo-4-[[2-(diethylamino)ethylamino]methyl]benzoate
CID 102766429
methyl 3-bromo-4-[(4-hydroxybutylamino)methyl]benzoate
CID 106841871
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
3-bromo-4-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]benzoic acid
CID 103263368
methyl 3-bromo-4-[[[2-(2-methylpropylamino)-2-oxoethyl]amino]methyl]benzoate
CID 102766831
methyl 3-bromo-4-[[2-(furan-2-yl)ethylamino]methyl]benzoate
CID 102766549
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-[[[3-(ethylamino)-3-oxopropyl]amino]methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[[[3-(ethylamino)-3-oxopropyl]amino]methyl]benzoate (CID 102766837) is methyl 3-bromo-4-[[[3-(ethylamino)-3-oxopropyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[[[3-(ethylamino)-3-oxopropyl]amino]methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[[[3-(ethylamino)-3-oxopropyl]amino]methyl]benzoate is CCNC(=O)CCNCc1ccc(C(=O)OC)cc1Br.
What is the InChIKey of methyl 3-bromo-4-[[[3-(ethylamino)-3-oxopropyl]amino]methyl]benzoate?
The InChIKey is BVXVWMJMLMRCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-3-17-13(18)6-7-16-9-11-5-4-10(8-12(11)15)14(19)20-2/h4-5,8,16H,3,6-7,9H2,1-2H3,(H,17,18).
What are the key properties of methyl 3-bromo-4-[[[3-(ethylamino)-3-oxopropyl]amino]methyl]benzoate?
methyl 3-bromo-4-[[[3-(ethylamino)-3-oxopropyl]amino]methyl]benzoate has a molecular weight of 343.22 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[[[3-(ethylamino)-3-oxopropyl]amino]methyl]benzoate is sourced from PubChem (CID 102766837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).