methyl 3-bromo-4-[(2-ethoxyethylamino)methyl]benzoate

C13H18BrNO3 — CID 102766529

IUPACmethyl 3-bromo-4-[(2-ethoxyethylamino)methyl]benzoate
SMILESCCOCCNCc1ccc(C(=O)OC)cc1Br
InChIInChI=1S/C13H18BrNO3/c1-3-18-7-6-15-9-11-5-4-10(8-12(11)14)13(16)17-2/h4-5,8,15H,3,6-7,9H2,1-2H3
InChIKeyAQIBSFNXHMZXMX-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.36
Rot. Bonds7

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

methyl 3-bromo-4-[(2-ethoxyethylamino)methyl]benzoate (PubChem CID 102766529) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is methyl 3-bromo-4-[(2-ethoxyethylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[(2-ethoxyethylamino)methyl]benzoate
PubChem CID102766529
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Namemethyl 3-bromo-4-[(2-ethoxyethylamino)methyl]benzoate
SMILESCCOCCNCc1ccc(C(=O)OC)cc1Br
InChIInChI=1S/C13H18BrNO3/c1-3-18-7-6-15-9-11-5-4-10(8-12(11)14)13(16)17-2/h4-5,8,15H,3,6-7,9H2,1-2H3
InChIKeyAQIBSFNXHMZXMX-UHFFFAOYSA-N
XLogP2.36
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.36
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-(diethylamino)ethylamino]methyl]benzoate
CID 102766429
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-[(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 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
methyl 3-bromo-4-[(pyridin-4-ylmethylamino)methyl]benzoate
CID 102766482
methyl 3-bromo-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzoate
CID 106325557

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[(2-ethoxyethylamino)methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[(2-ethoxyethylamino)methyl]benzoate (CID 102766529) is methyl 3-bromo-4-[(2-ethoxyethylamino)methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[(2-ethoxyethylamino)methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[(2-ethoxyethylamino)methyl]benzoate is CCOCCNCc1ccc(C(=O)OC)cc1Br.
What is the InChIKey of methyl 3-bromo-4-[(2-ethoxyethylamino)methyl]benzoate?
The InChIKey is AQIBSFNXHMZXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-3-18-7-6-15-9-11-5-4-10(8-12(11)14)13(16)17-2/h4-5,8,15H,3,6-7,9H2,1-2H3.
What are the key properties of methyl 3-bromo-4-[(2-ethoxyethylamino)methyl]benzoate?
methyl 3-bromo-4-[(2-ethoxyethylamino)methyl]benzoate has a molecular weight of 316.20 g/mol, XLogP of 2.36, 7 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-ethoxyethylamino)methyl]benzoate is sourced from PubChem (CID 102766529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).