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

C14H20BrNO3 — CID 115219611

IUPAC3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid
SMILESCOc1ccc(CCN(C)CC(C)C(=O)O)cc1Br
InChIInChI=1S/C14H20BrNO3/c1-10(14(17)18)9-16(2)7-6-11-4-5-13(19-3)12(15)8-11/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyDMVUCHAQYJLWHC-UHFFFAOYSA-N
MW330.22 g/mol
LogP2.65
Rot. Bonds7

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

3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid (PubChem CID 115219611) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is 3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid
PubChem CID115219611
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Name3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid
SMILESCOc1ccc(CCN(C)CC(C)C(=O)O)cc1Br
InChIInChI=1S/C14H20BrNO3/c1-10(14(17)18)9-16(2)7-6-11-4-5-13(19-3)12(15)8-11/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyDMVUCHAQYJLWHC-UHFFFAOYSA-N
XLogP2.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]propanoate
CID 115232567
3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]butanoic acid
CID 117042265
N-[2-(3-bromo-4-methoxyphenyl)ethyl]-N,2-dimethylbutane-1,4-diamine
CID 115202831
[1-[[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]methyl]cyclopropyl]methanol
CID 115243735
3-[2-(3-chlorophenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 112510600
2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-4-methylpentanoic acid
CID 119188562
3-(3-bromo-4-methoxyphenyl)-N,N-dimethylpropan-1-amine
CID 170865219
2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-3-methylbutanoic acid
CID 105353488
3-[[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]-methylamino]-2-methylpropanoic acid
CID 122047157
N-(1-aminopropan-2-yl)-3-(3-bromo-4-methoxyphenyl)-N-methylpropanamide
CID 119582485
(2S)-2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-methylbutanoic acid
CID 61137171
3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethylpropan-1-amine
CID 19926629

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid (CID 115219611) is 3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid is COc1ccc(CCN(C)CC(C)C(=O)O)cc1Br.
What is the InChIKey of 3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid?
The InChIKey is DMVUCHAQYJLWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-10(14(17)18)9-16(2)7-6-11-4-5-13(19-3)12(15)8-11/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,18).
What are the key properties of 3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid?
3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid has a molecular weight of 330.22 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 115219611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).