2-[(4-bromothiophen-2-yl)methylamino]-2-methylpropanoic acid

C9H12BrNO2S — CID 65263735

IUPAC2-[(4-bromothiophen-2-yl)methylamino]-2-methylpropanoic acid
SMILESCC(C)(NCc1cc(Br)cs1)C(=O)O
InChIInChI=1S/C9H12BrNO2S/c1-9(2,8(12)13)11-4-7-3-6(10)5-14-7/h3,5,11H,4H2,1-2H3,(H,12,13)
InChIKeyGZWCYVWNEXLOFD-UHFFFAOYSA-N
MW278.17 g/mol
LogP2.46
Rot. Bonds4

About 2-[(4-bromothiophen-2-yl)methylamino]-2-methylpropanoic acid

2-[(4-bromothiophen-2-yl)methylamino]-2-methylpropanoic acid (PubChem CID 65263735) has the molecular formula C9H12BrNO2S and a molecular weight of 278.17 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methylamino]-2-methylpropanoic acid
PubChem CID65263735
Molecular FormulaC9H12BrNO2S
Molecular Weight278.17 g/mol
Exact Mass276.98
IUPAC Name2-[(4-bromothiophen-2-yl)methylamino]-2-methylpropanoic acid
SMILESCC(C)(NCc1cc(Br)cs1)C(=O)O
InChIInChI=1S/C9H12BrNO2S/c1-9(2,8(12)13)11-4-7-3-6(10)5-14-7/h3,5,11H,4H2,1-2H3,(H,12,13)
InChIKeyGZWCYVWNEXLOFD-UHFFFAOYSA-N
XLogP2.46
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.17
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-bromothiophen-3-yl)methylamino]-2-methylpropanoic acid
CID 65263960
4-(4-bromothiophen-2-yl)-2,2-dimethylbutanoic acid
CID 82489193
2-methyl-2-(thiophen-2-ylmethylamino)propanoic acid
CID 61001579
(S)-N-[(4-bromothiophen-2-yl)methyl]-2-methylpropane-2-sulfinamide
CID 163224948
1-[(4-bromothiophen-2-yl)methyl]-3-methylurea
CID 23548634
4-[(4-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid
CID 43736169
2-[(4-bromothiophen-2-yl)methylamino]-2-cyclopropylpropan-1-ol
CID 115685147
1-[(4-bromothiophen-2-yl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
CID 111338145
4-[2-(4-bromothiophen-2-yl)ethylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 115165281
3-(4-bromothiophen-2-yl)-2-cyclopropyl-2-methylpropanoic acid
CID 83148913
1-[4-[(4-bromothiophen-2-yl)methylamino]phenyl]ethanone
CID 115586166
4-[(4-bromothiophen-2-yl)methylamino]-2-methylbut-2-enoic acid
CID 103254800

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methylamino]-2-methylpropanoic acid (CID 65263735) is 2-[(4-bromothiophen-2-yl)methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methylamino]-2-methylpropanoic acid is CC(C)(NCc1cc(Br)cs1)C(=O)O.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methylamino]-2-methylpropanoic acid?
The InChIKey is GZWCYVWNEXLOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2S/c1-9(2,8(12)13)11-4-7-3-6(10)5-14-7/h3,5,11H,4H2,1-2H3,(H,12,13).
What are the key properties of 2-[(4-bromothiophen-2-yl)methylamino]-2-methylpropanoic acid?
2-[(4-bromothiophen-2-yl)methylamino]-2-methylpropanoic acid has a molecular weight of 278.17 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiophen-2-yl)methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 65263735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).