4-[(5-bromothiophen-2-yl)methylamino]-2,2-dimethylbutanoic acid

C11H16BrNO2S — CID 115221121

IUPAC4-[(5-bromothiophen-2-yl)methylamino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNCc1ccc(Br)s1)C(=O)O
InChIInChI=1S/C11H16BrNO2S/c1-11(2,10(14)15)5-6-13-7-8-3-4-9(12)16-8/h3-4,13H,5-7H2,1-2H3,(H,14,15)
InChIKeyRBJRIZLSFUQEKG-UHFFFAOYSA-N
MW306.23 g/mol
LogP3.10
Rot. Bonds6

About 4-[(5-bromothiophen-2-yl)methylamino]-2,2-dimethylbutanoic acid

4-[(5-bromothiophen-2-yl)methylamino]-2,2-dimethylbutanoic acid (PubChem CID 115221121) has the molecular formula C11H16BrNO2S and a molecular weight of 306.23 g/mol. Its IUPAC name is 4-[(5-bromothiophen-2-yl)methylamino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[(5-bromothiophen-2-yl)methylamino]-2,2-dimethylbutanoic acid
PubChem CID115221121
Molecular FormulaC11H16BrNO2S
Molecular Weight306.23 g/mol
Exact Mass305.01
IUPAC Name4-[(5-bromothiophen-2-yl)methylamino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNCc1ccc(Br)s1)C(=O)O
InChIInChI=1S/C11H16BrNO2S/c1-11(2,10(14)15)5-6-13-7-8-3-4-9(12)16-8/h3-4,13H,5-7H2,1-2H3,(H,14,15)
InChIKeyRBJRIZLSFUQEKG-UHFFFAOYSA-N
XLogP3.10
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(5-bromothiophen-2-yl)methylamino]butan-2-one
CID 115235637
4-[(5-bromo-1,3-thiazol-2-yl)methylamino]-2,2-dimethylbutanoic acid
CID 122127216
2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-methylpropanoic acid
CID 18073219
N-[(5-bromothiophen-2-yl)methyl]-N'-tert-butylethane-1,2-diamine
CID 79256811
4-[[5-(3-chlorophenyl)thiophen-2-yl]methylamino]-2,2-dimethylbutanoic acid
CID 122126863
N-[2-[(5-bromothiophen-2-yl)methylamino]ethyl]acetamide;hydrochloride
CID 91663076
N-[(5-bromothiophen-2-yl)methyl]-2-tert-butylsulfanylethanamine;hydrochloride
CID 115614482
N-[(5-bromothiophen-2-yl)methyl]propan-1-amine
CID 24705836
2-[(5-bromothiophen-2-yl)methylamino]-2-methylbutanoic acid
CID 78969414
1-(5-bromothiophen-2-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
CID 61011766
2-[[(5-bromothiophen-2-yl)methylamino]methyl]-3-methylbutanoic acid
CID 115250321
4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2,2-dimethylbutanoic acid
CID 122127045

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromothiophen-2-yl)methylamino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[(5-bromothiophen-2-yl)methylamino]-2,2-dimethylbutanoic acid (CID 115221121) is 4-[(5-bromothiophen-2-yl)methylamino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[(5-bromothiophen-2-yl)methylamino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[(5-bromothiophen-2-yl)methylamino]-2,2-dimethylbutanoic acid is CC(C)(CCNCc1ccc(Br)s1)C(=O)O.
What is the InChIKey of 4-[(5-bromothiophen-2-yl)methylamino]-2,2-dimethylbutanoic acid?
The InChIKey is RBJRIZLSFUQEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2S/c1-11(2,10(14)15)5-6-13-7-8-3-4-9(12)16-8/h3-4,13H,5-7H2,1-2H3,(H,14,15).
What are the key properties of 4-[(5-bromothiophen-2-yl)methylamino]-2,2-dimethylbutanoic acid?
4-[(5-bromothiophen-2-yl)methylamino]-2,2-dimethylbutanoic acid has a molecular weight of 306.23 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromothiophen-2-yl)methylamino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 115221121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).