2-[[(4-bromothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid

C12H18BrNO2S — CID 122073012

IUPAC2-[[(4-bromothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNCc1cc(Br)cs1)C(=O)O
InChIInChI=1S/C12H18BrNO2S/c1-8(2)3-9(12(15)16)5-14-6-11-4-10(13)7-17-11/h4,7-9,14H,3,5-6H2,1-2H3,(H,15,16)
InChIKeyGEJOICISUSDYCX-UHFFFAOYSA-N
MW320.25 g/mol
LogP3.35
Rot. Bonds7

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

2-[[(4-bromothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid (PubChem CID 122073012) has the molecular formula C12H18BrNO2S and a molecular weight of 320.25 g/mol. Its IUPAC name is 2-[[(4-bromothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(4-bromothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid
PubChem CID122073012
Molecular FormulaC12H18BrNO2S
Molecular Weight320.25 g/mol
Exact Mass319.02
IUPAC Name2-[[(4-bromothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNCc1cc(Br)cs1)C(=O)O
InChIInChI=1S/C12H18BrNO2S/c1-8(2)3-9(12(15)16)5-14-6-11-4-10(13)7-17-11/h4,7-9,14H,3,5-6H2,1-2H3,(H,15,16)
InChIKeyGEJOICISUSDYCX-UHFFFAOYSA-N
XLogP3.35
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(4-chlorothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122073346
2-[[3-(4-bromothiophen-2-yl)propanoylamino]methyl]-4-methylpentanoic acid
CID 119252765
2-[[(4-bromo-5-methoxythiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122127736
1-[(4-bromothiophen-2-yl)methylamino]propan-2-ol
CID 43392242
4-[(4-bromothiophen-2-yl)methylamino]-2-methylbutanoic acid
CID 115220747
1-[(4-bromothiophen-2-yl)methylamino]-3-methylbutan-2-ol
CID 111422036
2-[[(5-bromo-2-chlorophenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073184
methyl 3-[(4-bromothiophen-2-yl)methylamino]-2-iodopropanoate
CID 103492011
methyl 3-[(4-bromothiophen-2-yl)methylamino]-2-chloropropanoate
CID 103491693
2-[[(2-bromo-4-fluorophenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073113
N-[(4-bromothiophen-2-yl)methyl]-2,3,3-trimethylbutan-1-amine
CID 78966671
4-[(4-bromothiophen-2-yl)methylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103498514

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-bromothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[(4-bromothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid (CID 122073012) is 2-[[(4-bromothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(4-bromothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(4-bromothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid is CC(C)CC(CNCc1cc(Br)cs1)C(=O)O.
What is the InChIKey of 2-[[(4-bromothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid?
The InChIKey is GEJOICISUSDYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2S/c1-8(2)3-9(12(15)16)5-14-6-11-4-10(13)7-17-11/h4,7-9,14H,3,5-6H2,1-2H3,(H,15,16).
What are the key properties of 2-[[(4-bromothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid?
2-[[(4-bromothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid has a molecular weight of 320.25 g/mol, XLogP of 3.35, 7 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]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 122073012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).