methyl 3-[(2-bromo-5-methoxyphenyl)methyl-(2-methoxyethyl)amino]propanoate

C15H22BrNO4 — CID 115536450

IUPACmethyl 3-[(2-bromo-5-methoxyphenyl)methyl-(2-methoxyethyl)amino]propanoate
SMILESCOCCN(CCC(=O)OC)Cc1cc(OC)ccc1Br
InChIInChI=1S/C15H22BrNO4/c1-19-9-8-17(7-6-15(18)21-3)11-12-10-13(20-2)4-5-14(12)16/h4-5,10H,6-9,11H2,1-3H3
InChIKeyMZUPTLRQPAUIDQ-UHFFFAOYSA-N
MW360.25 g/mol
LogP2.47
Rot. Bonds9

About methyl 3-[(2-bromo-5-methoxyphenyl)methyl-(2-methoxyethyl)amino]propanoate

methyl 3-[(2-bromo-5-methoxyphenyl)methyl-(2-methoxyethyl)amino]propanoate (PubChem CID 115536450) has the molecular formula C15H22BrNO4 and a molecular weight of 360.25 g/mol. Its IUPAC name is methyl 3-[(2-bromo-5-methoxyphenyl)methyl-(2-methoxyethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-bromo-5-methoxyphenyl)methyl-(2-methoxyethyl)amino]propanoate
PubChem CID115536450
Molecular FormulaC15H22BrNO4
Molecular Weight360.25 g/mol
Exact Mass359.07
IUPAC Namemethyl 3-[(2-bromo-5-methoxyphenyl)methyl-(2-methoxyethyl)amino]propanoate
SMILESCOCCN(CCC(=O)OC)Cc1cc(OC)ccc1Br
InChIInChI=1S/C15H22BrNO4/c1-19-9-8-17(7-6-15(18)21-3)11-12-10-13(20-2)4-5-14(12)16/h4-5,10H,6-9,11H2,1-3H3
InChIKeyMZUPTLRQPAUIDQ-UHFFFAOYSA-N
XLogP2.47
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(2-bromo-5-methoxyphenyl)methyl-(2-methoxyethyl)amino]propanoate with MolForge

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Related Compounds

N-[(2-bromo-5-methoxyphenyl)methyl]-N-(2-chloroethyl)-2-methoxyethanamine
CID 113468132
methyl 4-(2-bromo-5-methoxyphenyl)butanoate
CID 134844592
methyl 3-[(5-fluoro-2-methylphenyl)methyl-(2-methoxyethyl)amino]propanoate
CID 115970502
methyl 3-[(4-ethylphenyl)methyl-(2-methoxyethyl)amino]propanoate
CID 78983733
methyl 3-[(3-bromo-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanoate
CID 79674030
methyl 3-[(3-chlorophenyl)methyl-(2-methoxyethyl)amino]propanoate
CID 78984035
methyl 3-[(2-chloro-4-fluorophenyl)methyl-(2-methoxyethyl)amino]propanoate
CID 78949288
N-[(2-bromo-5-methoxyphenyl)methyl]-2-ethoxy-N-ethylethanamine
CID 65325974
2-[(2-bromo-5-methoxyphenyl)methyl-propylamino]ethanol
CID 65326713
2-[(2,5-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]ethanol
CID 115613643
2-[(2,5-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]acetic acid
CID 39382765
methyl 3-[[3-(aminomethyl)-2-fluorophenyl]methyl-(2-methoxyethyl)amino]propanoate
CID 107113550

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-bromo-5-methoxyphenyl)methyl-(2-methoxyethyl)amino]propanoate?
The IUPAC name of methyl 3-[(2-bromo-5-methoxyphenyl)methyl-(2-methoxyethyl)amino]propanoate (CID 115536450) is methyl 3-[(2-bromo-5-methoxyphenyl)methyl-(2-methoxyethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(2-bromo-5-methoxyphenyl)methyl-(2-methoxyethyl)amino]propanoate?
The canonical SMILES for methyl 3-[(2-bromo-5-methoxyphenyl)methyl-(2-methoxyethyl)amino]propanoate is COCCN(CCC(=O)OC)Cc1cc(OC)ccc1Br.
What is the InChIKey of methyl 3-[(2-bromo-5-methoxyphenyl)methyl-(2-methoxyethyl)amino]propanoate?
The InChIKey is MZUPTLRQPAUIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO4/c1-19-9-8-17(7-6-15(18)21-3)11-12-10-13(20-2)4-5-14(12)16/h4-5,10H,6-9,11H2,1-3H3.
What are the key properties of methyl 3-[(2-bromo-5-methoxyphenyl)methyl-(2-methoxyethyl)amino]propanoate?
methyl 3-[(2-bromo-5-methoxyphenyl)methyl-(2-methoxyethyl)amino]propanoate has a molecular weight of 360.25 g/mol, XLogP of 2.47, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-bromo-5-methoxyphenyl)methyl-(2-methoxyethyl)amino]propanoate is sourced from PubChem (CID 115536450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).