2-[(3-bromo-4-methoxyphenyl)methylamino]butanedioic acid

C12H14BrNO5 — CID 115144374

IUPAC2-[(3-bromo-4-methoxyphenyl)methylamino]butanedioic acid
SMILESCOc1ccc(CNC(CC(=O)O)C(=O)O)cc1Br
InChIInChI=1S/C12H14BrNO5/c1-19-10-3-2-7(4-8(10)13)6-14-9(12(17)18)5-11(15)16/h2-4,9,14H,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyNFMMOWAAWJJSRY-UHFFFAOYSA-N
MW332.15 g/mol
LogP1.48
Rot. Bonds7

About 2-[(3-bromo-4-methoxyphenyl)methylamino]butanedioic acid

2-[(3-bromo-4-methoxyphenyl)methylamino]butanedioic acid (PubChem CID 115144374) has the molecular formula C12H14BrNO5 and a molecular weight of 332.15 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxyphenyl)methylamino]butanedioic acid.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxyphenyl)methylamino]butanedioic acid
PubChem CID115144374
Molecular FormulaC12H14BrNO5
Molecular Weight332.15 g/mol
Exact Mass331.01
IUPAC Name2-[(3-bromo-4-methoxyphenyl)methylamino]butanedioic acid
SMILESCOc1ccc(CNC(CC(=O)O)C(=O)O)cc1Br
InChIInChI=1S/C12H14BrNO5/c1-19-10-3-2-7(4-8(10)13)6-14-9(12(17)18)5-11(15)16/h2-4,9,14H,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyNFMMOWAAWJJSRY-UHFFFAOYSA-N
XLogP1.48
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(3,4-dimethoxyphenyl)methylamino]-3-sulfanylpropanoic acid
CID 87287970
3-(3-bromo-4-methoxyphenyl)-2-(propan-2-yloxycarbonylamino)propanoic acid
CID 123177284
methyl 2-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutanoate
CID 60690959
2-[(3,4-dimethoxyphenyl)methylamino]butanoic acid
CID 64668160
N-[(3-bromo-4-methoxyphenyl)methyl]propanamide
CID 110780657
N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-2-amine
CID 43221071
2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-4-methylpentanoic acid
CID 119188562
3-[(3-bromo-4-methoxyphenyl)methylamino]-N-propan-2-ylpropanamide
CID 112684722
2-[(3-bromo-4-methoxyphenyl)methylamino]-N,N-diethylpropanamide
CID 43789766
2-[(3,4-dichlorophenyl)methylamino]butanedioic acid
CID 82364632
(3R)-3-[(3,4-dimethoxyphenyl)methylamino]-4-methylpentanoic acid
CID 69227121
2-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoic acid
CID 82364722

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methylamino]butanedioic acid?
The IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methylamino]butanedioic acid (CID 115144374) is 2-[(3-bromo-4-methoxyphenyl)methylamino]butanedioic acid.
What is the SMILES notation for 2-[(3-bromo-4-methoxyphenyl)methylamino]butanedioic acid?
The canonical SMILES for 2-[(3-bromo-4-methoxyphenyl)methylamino]butanedioic acid is COc1ccc(CNC(CC(=O)O)C(=O)O)cc1Br.
What is the InChIKey of 2-[(3-bromo-4-methoxyphenyl)methylamino]butanedioic acid?
The InChIKey is NFMMOWAAWJJSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO5/c1-19-10-3-2-7(4-8(10)13)6-14-9(12(17)18)5-11(15)16/h2-4,9,14H,5-6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(3-bromo-4-methoxyphenyl)methylamino]butanedioic acid?
2-[(3-bromo-4-methoxyphenyl)methylamino]butanedioic acid has a molecular weight of 332.15 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methoxyphenyl)methylamino]butanedioic acid is sourced from PubChem (CID 115144374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).