2-[[(5-bromothiophen-2-yl)methylamino]methyl]-3-methylbutanoic acid

C11H16BrNO2S — CID 115250321

IUPAC2-[[(5-bromothiophen-2-yl)methylamino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNCc1ccc(Br)s1)C(=O)O
InChIInChI=1S/C11H16BrNO2S/c1-7(2)9(11(14)15)6-13-5-8-3-4-10(12)16-8/h3-4,7,9,13H,5-6H2,1-2H3,(H,14,15)
InChIKeyFSPMOXJHAMYLID-UHFFFAOYSA-N
MW306.23 g/mol
LogP2.96
Rot. Bonds6

About 2-[[(5-bromothiophen-2-yl)methylamino]methyl]-3-methylbutanoic acid

2-[[(5-bromothiophen-2-yl)methylamino]methyl]-3-methylbutanoic acid (PubChem CID 115250321) has the molecular formula C11H16BrNO2S and a molecular weight of 306.23 g/mol. Its IUPAC name is 2-[[(5-bromothiophen-2-yl)methylamino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(5-bromothiophen-2-yl)methylamino]methyl]-3-methylbutanoic acid
PubChem CID115250321
Molecular FormulaC11H16BrNO2S
Molecular Weight306.23 g/mol
Exact Mass305.01
IUPAC Name2-[[(5-bromothiophen-2-yl)methylamino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNCc1ccc(Br)s1)C(=O)O
InChIInChI=1S/C11H16BrNO2S/c1-7(2)9(11(14)15)6-13-5-8-3-4-10(12)16-8/h3-4,7,9,13H,5-6H2,1-2H3,(H,14,15)
InChIKeyFSPMOXJHAMYLID-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[(5-bromothiophen-2-yl)methylamino]methyl]-3-methylbutanoic acid with MolForge

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Related Compounds

methyl 2-bromo-3-[(5-bromothiophen-2-yl)methylamino]propanoate
CID 103241115
N-[(5-bromothiophen-2-yl)methyl]-3-methyl-2-phenylbutan-1-amine
CID 107876038
methyl 3-[(5-bromothiophen-2-yl)methylamino]-2-chloropropanoate
CID 103491806
N-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-methylsulfanylpropan-1-amine
CID 63983195
methyl 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate
CID 115123338
1-(5-bromothiophen-2-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
CID 61011766
(2S)-2-[(5-bromothiophen-2-yl)methylamino]-4-methylpentanoic acid
CID 120510995
methyl 2-[(5-bromothiophen-2-yl)methylamino]-3-methylbutanoate
CID 22966542
(2R)-2-[(5-bromothiophen-2-yl)methylamino]-4-methylpentanoic acid
CID 120511455
4-[(5-bromothiophen-2-yl)methylamino]-2,2-dimethylbutanoic acid
CID 115221121
(2S)-3-[(5-bromothiophen-2-yl)methylamino]propane-1,2-diol
CID 61149712
1-[(5-bromothiophen-2-yl)methylamino]-2,3-dimethylbutan-2-ol
CID 111118505

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-bromothiophen-2-yl)methylamino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[(5-bromothiophen-2-yl)methylamino]methyl]-3-methylbutanoic acid (CID 115250321) is 2-[[(5-bromothiophen-2-yl)methylamino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(5-bromothiophen-2-yl)methylamino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(5-bromothiophen-2-yl)methylamino]methyl]-3-methylbutanoic acid is CC(C)C(CNCc1ccc(Br)s1)C(=O)O.
What is the InChIKey of 2-[[(5-bromothiophen-2-yl)methylamino]methyl]-3-methylbutanoic acid?
The InChIKey is FSPMOXJHAMYLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2S/c1-7(2)9(11(14)15)6-13-5-8-3-4-10(12)16-8/h3-4,7,9,13H,5-6H2,1-2H3,(H,14,15).
What are the key properties of 2-[[(5-bromothiophen-2-yl)methylamino]methyl]-3-methylbutanoic acid?
2-[[(5-bromothiophen-2-yl)methylamino]methyl]-3-methylbutanoic acid has a molecular weight of 306.23 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-bromothiophen-2-yl)methylamino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 115250321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).