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

C13H20BrNO2S — CID 65255143

IUPAC5-[(4-bromothiophen-2-yl)methyl-methylamino]-2,2-dimethylpentanoic acid
SMILESCN(CCCC(C)(C)C(=O)O)Cc1cc(Br)cs1
InChIInChI=1S/C13H20BrNO2S/c1-13(2,12(16)17)5-4-6-15(3)8-11-7-10(14)9-18-11/h7,9H,4-6,8H2,1-3H3,(H,16,17)
InChIKeyPIOZGWOXMWYLQS-UHFFFAOYSA-N
MW334.28 g/mol
LogP3.83
Rot. Bonds7

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

5-[(4-bromothiophen-2-yl)methyl-methylamino]-2,2-dimethylpentanoic acid (PubChem CID 65255143) has the molecular formula C13H20BrNO2S and a molecular weight of 334.28 g/mol. Its IUPAC name is 5-[(4-bromothiophen-2-yl)methyl-methylamino]-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name5-[(4-bromothiophen-2-yl)methyl-methylamino]-2,2-dimethylpentanoic acid
PubChem CID65255143
Molecular FormulaC13H20BrNO2S
Molecular Weight334.28 g/mol
Exact Mass333.04
IUPAC Name5-[(4-bromothiophen-2-yl)methyl-methylamino]-2,2-dimethylpentanoic acid
SMILESCN(CCCC(C)(C)C(=O)O)Cc1cc(Br)cs1
InChIInChI=1S/C13H20BrNO2S/c1-13(2,12(16)17)5-4-6-15(3)8-11-7-10(14)9-18-11/h7,9H,4-6,8H2,1-3H3,(H,16,17)
InChIKeyPIOZGWOXMWYLQS-UHFFFAOYSA-N
XLogP3.83
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-bromothiophen-2-yl)-2,2-dimethylbutanoic acid
CID 82489193
methyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]-2,2-dimethylpropanoate
CID 79620739
2-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylpropanamide
CID 114328199
N'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-N'-methylbutane-1,4-diamine
CID 62430991
1-(4-bromophenyl)-3-[(4-bromothiophen-2-yl)methyl-methylamino]propan-1-one
CID 63482092
2,2-dimethyl-4-[methyl(thiophen-2-ylmethyl)amino]butanoic acid
CID 65247891
N'-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N-propylbutane-1,4-diamine
CID 62430992
3-[(4-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxypropanimidamide
CID 76910166
4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methylbenzoic acid
CID 114485449
3-[[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid
CID 119912395
1-[(4-bromothiophen-2-yl)methyl]-1-methylurea
CID 61059409
2-[(4-bromothiophen-2-yl)methyl-methylamino]acetaldehyde
CID 62053063

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromothiophen-2-yl)methyl-methylamino]-2,2-dimethylpentanoic acid?
The IUPAC name of 5-[(4-bromothiophen-2-yl)methyl-methylamino]-2,2-dimethylpentanoic acid (CID 65255143) is 5-[(4-bromothiophen-2-yl)methyl-methylamino]-2,2-dimethylpentanoic acid.
What is the SMILES notation for 5-[(4-bromothiophen-2-yl)methyl-methylamino]-2,2-dimethylpentanoic acid?
The canonical SMILES for 5-[(4-bromothiophen-2-yl)methyl-methylamino]-2,2-dimethylpentanoic acid is CN(CCCC(C)(C)C(=O)O)Cc1cc(Br)cs1.
What is the InChIKey of 5-[(4-bromothiophen-2-yl)methyl-methylamino]-2,2-dimethylpentanoic acid?
The InChIKey is PIOZGWOXMWYLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2S/c1-13(2,12(16)17)5-4-6-15(3)8-11-7-10(14)9-18-11/h7,9H,4-6,8H2,1-3H3,(H,16,17).
What are the key properties of 5-[(4-bromothiophen-2-yl)methyl-methylamino]-2,2-dimethylpentanoic acid?
5-[(4-bromothiophen-2-yl)methyl-methylamino]-2,2-dimethylpentanoic acid has a molecular weight of 334.28 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromothiophen-2-yl)methyl-methylamino]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 65255143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).