2-[4-bromo-2-[(tert-butylamino)methyl]-6-methylphenoxy]butanoic acid

C16H24BrNO3 — CID 115961702

IUPAC2-[4-bromo-2-[(tert-butylamino)methyl]-6-methylphenoxy]butanoic acid
SMILESCCC(Oc1c(C)cc(Br)cc1CNC(C)(C)C)C(=O)O
InChIInChI=1S/C16H24BrNO3/c1-6-13(15(19)20)21-14-10(2)7-12(17)8-11(14)9-18-16(3,4)5/h7-8,13,18H,6,9H2,1-5H3,(H,19,20)
InChIKeyGMOQPUOIYDLKEG-UHFFFAOYSA-N
MW358.28 g/mol
LogP3.89
Rot. Bonds6

About 2-[4-bromo-2-[(tert-butylamino)methyl]-6-methylphenoxy]butanoic acid

2-[4-bromo-2-[(tert-butylamino)methyl]-6-methylphenoxy]butanoic acid (PubChem CID 115961702) has the molecular formula C16H24BrNO3 and a molecular weight of 358.28 g/mol. Its IUPAC name is 2-[4-bromo-2-[(tert-butylamino)methyl]-6-methylphenoxy]butanoic acid.

Molecular Properties

Compound Name2-[4-bromo-2-[(tert-butylamino)methyl]-6-methylphenoxy]butanoic acid
PubChem CID115961702
Molecular FormulaC16H24BrNO3
Molecular Weight358.28 g/mol
Exact Mass357.09
IUPAC Name2-[4-bromo-2-[(tert-butylamino)methyl]-6-methylphenoxy]butanoic acid
SMILESCCC(Oc1c(C)cc(Br)cc1CNC(C)(C)C)C(=O)O
InChIInChI=1S/C16H24BrNO3/c1-6-13(15(19)20)21-14-10(2)7-12(17)8-11(14)9-18-16(3,4)5/h7-8,13,18H,6,9H2,1-5H3,(H,19,20)
InChIKeyGMOQPUOIYDLKEG-UHFFFAOYSA-N
XLogP3.89
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]butanoic acid
CID 64669918
2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]butanoic acid
CID 115961768
N-[[5-bromo-2-(2-bromoprop-2-enoxy)-3-methylphenyl]methyl]-2-methylpropan-2-amine
CID 112620477
2-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]propanoic acid
CID 115961506
2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]butanamide
CID 115961741
N-[[5-bromo-3-methyl-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 115961693
2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]butanoic acid
CID 64668129
N-[[5-bromo-2-(cyclobutylmethoxy)-3-methylphenyl]methyl]-2-methylpropan-2-amine
CID 115961722
2-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]butanamide
CID 63057973
2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]propanoic acid
CID 115962678
1-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]butan-2-ol
CID 112620164
ethyl 2-[2-(aminomethyl)-4-bromo-6-methylphenoxy]pentanoate
CID 115960928

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(tert-butylamino)methyl]-6-methylphenoxy]butanoic acid?
The IUPAC name of 2-[4-bromo-2-[(tert-butylamino)methyl]-6-methylphenoxy]butanoic acid (CID 115961702) is 2-[4-bromo-2-[(tert-butylamino)methyl]-6-methylphenoxy]butanoic acid.
What is the SMILES notation for 2-[4-bromo-2-[(tert-butylamino)methyl]-6-methylphenoxy]butanoic acid?
The canonical SMILES for 2-[4-bromo-2-[(tert-butylamino)methyl]-6-methylphenoxy]butanoic acid is CCC(Oc1c(C)cc(Br)cc1CNC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[4-bromo-2-[(tert-butylamino)methyl]-6-methylphenoxy]butanoic acid?
The InChIKey is GMOQPUOIYDLKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO3/c1-6-13(15(19)20)21-14-10(2)7-12(17)8-11(14)9-18-16(3,4)5/h7-8,13,18H,6,9H2,1-5H3,(H,19,20).
What are the key properties of 2-[4-bromo-2-[(tert-butylamino)methyl]-6-methylphenoxy]butanoic acid?
2-[4-bromo-2-[(tert-butylamino)methyl]-6-methylphenoxy]butanoic acid has a molecular weight of 358.28 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(tert-butylamino)methyl]-6-methylphenoxy]butanoic acid is sourced from PubChem (CID 115961702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).