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

C13H18BrNO2S — CID 62271978

IUPAC1-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopentane-1-carboxylic acid
SMILESCN(Cc1cc(Br)cs1)CC1(C(=O)O)CCCC1
InChIInChI=1S/C13H18BrNO2S/c1-15(7-11-6-10(14)8-18-11)9-13(12(16)17)4-2-3-5-13/h6,8H,2-5,7,9H2,1H3,(H,16,17)
InChIKeyAMUAREYVIUSBNP-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.59
Rot. Bonds5

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

1-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopentane-1-carboxylic acid (PubChem CID 62271978) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 1-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopentane-1-carboxylic acid
PubChem CID62271978
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name1-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopentane-1-carboxylic acid
SMILESCN(Cc1cc(Br)cs1)CC1(C(=O)O)CCCC1
InChIInChI=1S/C13H18BrNO2S/c1-15(7-11-6-10(14)8-18-11)9-13(12(16)17)4-2-3-5-13/h6,8H,2-5,7,9H2,1H3,(H,16,17)
InChIKeyAMUAREYVIUSBNP-UHFFFAOYSA-N
XLogP3.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopropane-1-carboxylate
CID 115247618
1-[[(4-bromothiophen-2-yl)-methylamino]methyl]cyclobutane-1-carboxylic acid
CID 115246460
1-[2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 61060372
1-[[(4-fluorophenyl)methyl-methylamino]methyl]cyclopentane-1-carboxylic acid
CID 62270527
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(methylaminomethyl)cyclobutane-1-carboxamide
CID 115183743
2-(4-bromothiophen-2-yl)-1-[1-(dimethylamino)cycloheptyl]ethanone
CID 79074487
1-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63147067
1-[(4-bromothiophen-2-yl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 65395743
1-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 55055654
2-[(4-bromothiophen-2-yl)methyl-methylamino]acetaldehyde
CID 62053063
3-[[methyl(thiophen-2-ylmethyl)amino]methyl]oxane-3-carboxylic acid
CID 63745371
2-[1-[[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]cyclobutyl]acetic acid
CID 81156334

Frequently Asked Questions

What is the IUPAC name of 1-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopentane-1-carboxylic acid (CID 62271978) is 1-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopentane-1-carboxylic acid is CN(Cc1cc(Br)cs1)CC1(C(=O)O)CCCC1.
What is the InChIKey of 1-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopentane-1-carboxylic acid?
The InChIKey is AMUAREYVIUSBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-15(7-11-6-10(14)8-18-11)9-13(12(16)17)4-2-3-5-13/h6,8H,2-5,7,9H2,1H3,(H,16,17).
What are the key properties of 1-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopentane-1-carboxylic acid?
1-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopentane-1-carboxylic acid has a molecular weight of 332.26 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 62271978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).