2-[1-(2-bromo-4-methoxyphenyl)ethyl-methylamino]acetic acid

C12H16BrNO3 — CID 122035412

IUPAC2-[1-(2-bromo-4-methoxyphenyl)ethyl-methylamino]acetic acid
SMILESCOc1ccc(C(C)N(C)CC(=O)O)c(Br)c1
InChIInChI=1S/C12H16BrNO3/c1-8(14(2)7-12(15)16)10-5-4-9(17-3)6-11(10)13/h4-6,8H,7H2,1-3H3,(H,15,16)
InChIKeyGIEGCBNLZVFMRL-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.54
Rot. Bonds5

About 2-[1-(2-bromo-4-methoxyphenyl)ethyl-methylamino]acetic acid

2-[1-(2-bromo-4-methoxyphenyl)ethyl-methylamino]acetic acid (PubChem CID 122035412) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 2-[1-(2-bromo-4-methoxyphenyl)ethyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[1-(2-bromo-4-methoxyphenyl)ethyl-methylamino]acetic acid
PubChem CID122035412
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name2-[1-(2-bromo-4-methoxyphenyl)ethyl-methylamino]acetic acid
SMILESCOc1ccc(C(C)N(C)CC(=O)O)c(Br)c1
InChIInChI=1S/C12H16BrNO3/c1-8(14(2)7-12(15)16)10-5-4-9(17-3)6-11(10)13/h4-6,8H,7H2,1-3H3,(H,15,16)
InChIKeyGIEGCBNLZVFMRL-UHFFFAOYSA-N
XLogP2.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-2-(2-bromo-4-methoxyphenyl)acetic acid
CID 82623810
2-[[1-(3-methoxyphenyl)-1-oxopropan-2-yl]-methylamino]acetic acid
CID 112513433
4-[1-(2-bromo-4-methoxyphenyl)ethylamino]butanoic acid
CID 122035910
2-[1-(2-hydroxy-5-methoxyphenyl)ethyl-(2-methoxyethyl)amino]acetic acid
CID 65067057
2-[butan-2-yl-[1-(2-hydroxy-5-methoxyphenyl)ethyl]amino]acetic acid
CID 65057985
3-[[(1S)-1-(2-bromo-4-methoxyphenyl)ethyl]amino]-N,N-dimethylpropanamide
CID 97336153
2-[1-(2-hydroxy-5-methoxyphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79264175
2-[1-(2,5-dimethoxyphenyl)ethyl-(2-methoxyethyl)amino]acetic acid
CID 65067105
2-[(2-hydroxy-4-methoxybenzoyl)-methylamino]acetic acid
CID 24711323
1-(2-bromo-4-methoxyphenyl)ethanamine;hydrochloride
CID 122360281
2-(4-methoxy-2-propan-2-ylphenyl)acetic acid
CID 82054161
2-amino-1-(2-bromo-4-methoxyphenyl)propan-1-ol
CID 82623845

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromo-4-methoxyphenyl)ethyl-methylamino]acetic acid?
The IUPAC name of 2-[1-(2-bromo-4-methoxyphenyl)ethyl-methylamino]acetic acid (CID 122035412) is 2-[1-(2-bromo-4-methoxyphenyl)ethyl-methylamino]acetic acid.
What is the SMILES notation for 2-[1-(2-bromo-4-methoxyphenyl)ethyl-methylamino]acetic acid?
The canonical SMILES for 2-[1-(2-bromo-4-methoxyphenyl)ethyl-methylamino]acetic acid is COc1ccc(C(C)N(C)CC(=O)O)c(Br)c1.
What is the InChIKey of 2-[1-(2-bromo-4-methoxyphenyl)ethyl-methylamino]acetic acid?
The InChIKey is GIEGCBNLZVFMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-8(14(2)7-12(15)16)10-5-4-9(17-3)6-11(10)13/h4-6,8H,7H2,1-3H3,(H,15,16).
What are the key properties of 2-[1-(2-bromo-4-methoxyphenyl)ethyl-methylamino]acetic acid?
2-[1-(2-bromo-4-methoxyphenyl)ethyl-methylamino]acetic acid has a molecular weight of 302.17 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromo-4-methoxyphenyl)ethyl-methylamino]acetic acid is sourced from PubChem (CID 122035412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).