2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]propanoic acid

C12H16BrNO3 — CID 115962678

IUPAC2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]propanoic acid
SMILESCc1cc(Br)cc(CCN)c1OC(C)C(=O)O
InChIInChI=1S/C12H16BrNO3/c1-7-5-10(13)6-9(3-4-14)11(7)17-8(2)12(15)16/h5-6,8H,3-4,14H2,1-2H3,(H,15,16)
InChIKeyBWBVPGCHJAVCEJ-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.11
Rot. Bonds5

About 2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]propanoic acid

2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]propanoic acid (PubChem CID 115962678) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]propanoic acid
PubChem CID115962678
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]propanoic acid
SMILESCc1cc(Br)cc(CCN)c1OC(C)C(=O)O
InChIInChI=1S/C12H16BrNO3/c1-7-5-10(13)6-9(3-4-14)11(7)17-8(2)12(15)16/h5-6,8H,3-4,14H2,1-2H3,(H,15,16)
InChIKeyBWBVPGCHJAVCEJ-UHFFFAOYSA-N
XLogP2.11
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-bromo-2-(difluoromethoxy)-3-methylphenyl]ethanamine
CID 112621644
2-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]propanoic acid
CID 115961506
2-(5-bromo-3-methyl-2-pentan-2-yloxyphenyl)ethanamine
CID 107885585
2-[5-bromo-3-methyl-2-(1-phenylethoxy)phenyl]ethanamine
CID 115962662
2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]propanenitrile
CID 112621566
2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]-N-ethylacetamide
CID 112621650
(2S)-2-(4-bromo-2,6-dimethylphenoxy)propanamide
CID 40771290
2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]-N-pentan-3-ylacetamide
CID 115962726
2-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-tert-butylpropanamide
CID 115960904
4-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]-N,N-dimethylbutanamide
CID 115962707
2-[5-bromo-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethanamine
CID 112621624
2-(5-bromo-2-hexoxy-3-methylphenyl)ethanamine
CID 112621515

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]propanoic acid?
The IUPAC name of 2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]propanoic acid (CID 115962678) is 2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]propanoic acid.
What is the SMILES notation for 2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]propanoic acid?
The canonical SMILES for 2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]propanoic acid is Cc1cc(Br)cc(CCN)c1OC(C)C(=O)O.
What is the InChIKey of 2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]propanoic acid?
The InChIKey is BWBVPGCHJAVCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-7-5-10(13)6-9(3-4-14)11(7)17-8(2)12(15)16/h5-6,8H,3-4,14H2,1-2H3,(H,15,16).
What are the key properties of 2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]propanoic acid?
2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]propanoic acid has a molecular weight of 302.17 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]propanoic acid is sourced from PubChem (CID 115962678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).