4-(4-bromothiophen-2-yl)-2,2-dimethyl-4-(methylamino)butanoic acid

C11H16BrNO2S — CID 116953738

IUPAC4-(4-bromothiophen-2-yl)-2,2-dimethyl-4-(methylamino)butanoic acid
SMILESCNC(CC(C)(C)C(=O)O)c1cc(Br)cs1
InChIInChI=1S/C11H16BrNO2S/c1-11(2,10(14)15)5-8(13-3)9-4-7(12)6-16-9/h4,6,8,13H,5H2,1-3H3,(H,14,15)
InChIKeyXAIAHTUHPXXMKH-UHFFFAOYSA-N
MW306.23 g/mol
LogP3.27
Rot. Bonds5

About 4-(4-bromothiophen-2-yl)-2,2-dimethyl-4-(methylamino)butanoic acid

4-(4-bromothiophen-2-yl)-2,2-dimethyl-4-(methylamino)butanoic acid (PubChem CID 116953738) has the molecular formula C11H16BrNO2S and a molecular weight of 306.23 g/mol. Its IUPAC name is 4-(4-bromothiophen-2-yl)-2,2-dimethyl-4-(methylamino)butanoic acid.

Molecular Properties

Compound Name4-(4-bromothiophen-2-yl)-2,2-dimethyl-4-(methylamino)butanoic acid
PubChem CID116953738
Molecular FormulaC11H16BrNO2S
Molecular Weight306.23 g/mol
Exact Mass305.01
IUPAC Name4-(4-bromothiophen-2-yl)-2,2-dimethyl-4-(methylamino)butanoic acid
SMILESCNC(CC(C)(C)C(=O)O)c1cc(Br)cs1
InChIInChI=1S/C11H16BrNO2S/c1-11(2,10(14)15)5-8(13-3)9-4-7(12)6-16-9/h4,6,8,13H,5H2,1-3H3,(H,14,15)
InChIKeyXAIAHTUHPXXMKH-UHFFFAOYSA-N
XLogP3.27
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-bromo-2-methoxyphenyl)-2,2-dimethyl-4-(methylamino)butanoic acid
CID 116953728
4-(4-bromothiophen-2-yl)-2,2-dimethylbutanoic acid
CID 82489193
1-(4-bromothiophen-2-yl)-1-N-methylpentane-1,4-diamine
CID 116949880
1-(4-bromothiophen-2-yl)-N-methylbutane-1,4-diamine
CID 116949322
4-(3,4-difluorophenyl)-2,2-dimethyl-4-(methylamino)butanoic acid
CID 116953732
2,2-dimethyl-4-(methylamino)-4-(2,3,4-trimethylphenyl)butanoic acid
CID 116953757
(1S)-1-(4-bromothiophen-2-yl)-N-methylethanamine
CID 95366093
4-(4-bromothiophen-2-yl)-4-(dimethylamino)-3,3-dimethylbutanoic acid
CID 116908210
2-(4-bromothiophen-2-yl)-N-tert-butyl-2-chloroacetamide
CID 62224603
5-[(4-bromothiophen-2-yl)methyl-methylamino]-2,2-dimethylpentanoic acid
CID 65255143
(S)-N-[(1R)-1-(4-bromothiophen-2-yl)-3-methylbutyl]-2-methylpropane-2-sulfinamide
CID 163225327
[1-[(4-bromothiophen-2-yl)-(methylamino)methyl]cyclopropyl]methanol
CID 116958297

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromothiophen-2-yl)-2,2-dimethyl-4-(methylamino)butanoic acid?
The IUPAC name of 4-(4-bromothiophen-2-yl)-2,2-dimethyl-4-(methylamino)butanoic acid (CID 116953738) is 4-(4-bromothiophen-2-yl)-2,2-dimethyl-4-(methylamino)butanoic acid.
What is the SMILES notation for 4-(4-bromothiophen-2-yl)-2,2-dimethyl-4-(methylamino)butanoic acid?
The canonical SMILES for 4-(4-bromothiophen-2-yl)-2,2-dimethyl-4-(methylamino)butanoic acid is CNC(CC(C)(C)C(=O)O)c1cc(Br)cs1.
What is the InChIKey of 4-(4-bromothiophen-2-yl)-2,2-dimethyl-4-(methylamino)butanoic acid?
The InChIKey is XAIAHTUHPXXMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2S/c1-11(2,10(14)15)5-8(13-3)9-4-7(12)6-16-9/h4,6,8,13H,5H2,1-3H3,(H,14,15).
What are the key properties of 4-(4-bromothiophen-2-yl)-2,2-dimethyl-4-(methylamino)butanoic acid?
4-(4-bromothiophen-2-yl)-2,2-dimethyl-4-(methylamino)butanoic acid has a molecular weight of 306.23 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromothiophen-2-yl)-2,2-dimethyl-4-(methylamino)butanoic acid is sourced from PubChem (CID 116953738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).