3-[(3-bromo-4-methoxyphenyl)methyl-(furan-2-ylmethyl)amino]propanoic acid

C16H18BrNO4 — CID 23996130

IUPAC3-[(3-bromo-4-methoxyphenyl)methyl-(furan-2-ylmethyl)amino]propanoic acid
SMILESCOc1ccc(CN(CCC(=O)O)Cc2ccco2)cc1Br
InChIInChI=1S/C16H18BrNO4/c1-21-15-5-4-12(9-14(15)17)10-18(7-6-16(19)20)11-13-3-2-8-22-13/h2-5,8-9H,6-7,10-11H2,1H3,(H,19,20)
InChIKeyWEYALBMDAQDBIH-UHFFFAOYSA-N
MW368.23 g/mol
LogP3.53
Rot. Bonds8

About 3-[(3-bromo-4-methoxyphenyl)methyl-(furan-2-ylmethyl)amino]propanoic acid

3-[(3-bromo-4-methoxyphenyl)methyl-(furan-2-ylmethyl)amino]propanoic acid (PubChem CID 23996130) has the molecular formula C16H18BrNO4 and a molecular weight of 368.23 g/mol. Its IUPAC name is 3-[(3-bromo-4-methoxyphenyl)methyl-(furan-2-ylmethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(3-bromo-4-methoxyphenyl)methyl-(furan-2-ylmethyl)amino]propanoic acid
PubChem CID23996130
Molecular FormulaC16H18BrNO4
Molecular Weight368.23 g/mol
Exact Mass367.04
IUPAC Name3-[(3-bromo-4-methoxyphenyl)methyl-(furan-2-ylmethyl)amino]propanoic acid
SMILESCOc1ccc(CN(CCC(=O)O)Cc2ccco2)cc1Br
InChIInChI=1S/C16H18BrNO4/c1-21-15-5-4-12(9-14(15)17)10-18(7-6-16(19)20)11-13-3-2-8-22-13/h2-5,8-9H,6-7,10-11H2,1H3,(H,19,20)
InChIKeyWEYALBMDAQDBIH-UHFFFAOYSA-N
XLogP3.53
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-bromo-4-methoxyphenyl)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)propanamide
CID 31836568
1-(3-bromo-4-methoxyphenyl)-2-[ethyl(furan-2-ylmethyl)amino]ethanone
CID 62036819
1-[(3-bromo-4-methoxyphenyl)methyl]-4-(furan-2-ylmethyl)piperazine-1,4-diium
CID 6961721
3-[2-[2-carboxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]ethyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]propanoic acid
CID 23205610
3-[furan-2-ylmethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]propanoic acid
CID 82327164
3-[ethyl-[(4-methoxy-3-methylphenyl)methyl]amino]propanoic acid
CID 65062420
3-(3-bromo-4-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide
CID 42948241
3-bromo-N-(furan-2-ylmethyl)-4-methoxybenzamide
CID 935458
1-[(3,4-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-3-methylbutan-2-ol
CID 24713915
methyl 3-[2-(furan-2-yl)ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 139215995
1-(3-bromo-4-methoxyphenyl)-4-(furan-2-yl)butan-2-ol
CID 105082155
2-[bis(furan-2-ylmethyl)amino]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide
CID 24574981

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methyl-(furan-2-ylmethyl)amino]propanoic acid?
The IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methyl-(furan-2-ylmethyl)amino]propanoic acid (CID 23996130) is 3-[(3-bromo-4-methoxyphenyl)methyl-(furan-2-ylmethyl)amino]propanoic acid.
What is the SMILES notation for 3-[(3-bromo-4-methoxyphenyl)methyl-(furan-2-ylmethyl)amino]propanoic acid?
The canonical SMILES for 3-[(3-bromo-4-methoxyphenyl)methyl-(furan-2-ylmethyl)amino]propanoic acid is COc1ccc(CN(CCC(=O)O)Cc2ccco2)cc1Br.
What is the InChIKey of 3-[(3-bromo-4-methoxyphenyl)methyl-(furan-2-ylmethyl)amino]propanoic acid?
The InChIKey is WEYALBMDAQDBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO4/c1-21-15-5-4-12(9-14(15)17)10-18(7-6-16(19)20)11-13-3-2-8-22-13/h2-5,8-9H,6-7,10-11H2,1H3,(H,19,20).
What are the key properties of 3-[(3-bromo-4-methoxyphenyl)methyl-(furan-2-ylmethyl)amino]propanoic acid?
3-[(3-bromo-4-methoxyphenyl)methyl-(furan-2-ylmethyl)amino]propanoic acid has a molecular weight of 368.23 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-methoxyphenyl)methyl-(furan-2-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 23996130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).