2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopropane-1-carboxylic acid

C11H14BrNO2S — CID 115221598

IUPAC2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopropane-1-carboxylic acid
SMILESCN(Cc1cc(Br)cs1)CC1CC1C(=O)O
InChIInChI=1S/C11H14BrNO2S/c1-13(4-7-2-10(7)11(14)15)5-9-3-8(12)6-16-9/h3,6-7,10H,2,4-5H2,1H3,(H,14,15)
InChIKeyKLUQPKHATONSDD-UHFFFAOYSA-N
MW304.21 g/mol
LogP2.66
Rot. Bonds5

About 2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopropane-1-carboxylic acid

2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 115221598) has the molecular formula C11H14BrNO2S and a molecular weight of 304.21 g/mol. Its IUPAC name is 2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopropane-1-carboxylic acid
PubChem CID115221598
Molecular FormulaC11H14BrNO2S
Molecular Weight304.21 g/mol
Exact Mass302.99
IUPAC Name2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopropane-1-carboxylic acid
SMILESCN(Cc1cc(Br)cs1)CC1CC1C(=O)O
InChIInChI=1S/C11H14BrNO2S/c1-13(4-7-2-10(7)11(14)15)5-9-3-8(12)6-16-9/h3,6-7,10H,2,4-5H2,1H3,(H,14,15)
InChIKeyKLUQPKHATONSDD-UHFFFAOYSA-N
XLogP2.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(2-methylcyclopropyl)methanamine
CID 63864847
3-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-ol
CID 103061385
2-[2-(4-bromothiophen-2-yl)ethyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 115165452
2-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115221615
2-[(4-bromothiophen-2-yl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 81021307
N-[(4-bromothiophen-2-yl)methyl]-1-cyclohexyl-N-methylmethanamine
CID 63458492
2-[(4-bromothiophen-2-yl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 81020480
2-[(4-bromothiophen-2-yl)methyl-methylamino]acetaldehyde
CID 62053063
4-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]oxolane-3-carboxylic acid
CID 66238763
2-[[methyl-[(2,3,4-trimethylphenyl)methyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115221617
1-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopentane-1-carboxylic acid
CID 62271978
2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-N,4-diethylcyclohexan-1-amine
CID 63494795

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopropane-1-carboxylic acid (CID 115221598) is 2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopropane-1-carboxylic acid is CN(Cc1cc(Br)cs1)CC1CC1C(=O)O.
What is the InChIKey of 2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is KLUQPKHATONSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2S/c1-13(4-7-2-10(7)11(14)15)5-9-3-8(12)6-16-9/h3,6-7,10H,2,4-5H2,1H3,(H,14,15).
What are the key properties of 2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopropane-1-carboxylic acid?
2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 304.21 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115221598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).