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

C13H18BrNO2S — CID 115221905

IUPAC4-[[(4-bromothiophen-2-yl)-methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCN(CC1CCC(C(=O)O)CC1)c1cc(Br)cs1
InChIInChI=1S/C13H18BrNO2S/c1-15(12-6-11(14)8-18-12)7-9-2-4-10(5-3-9)13(16)17/h6,8-10H,2-5,7H2,1H3,(H,16,17)
InChIKeyVXYDZFYCYZTTIY-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.84
Rot. Bonds4

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

4-[[(4-bromothiophen-2-yl)-methylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 115221905) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 4-[[(4-bromothiophen-2-yl)-methylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(4-bromothiophen-2-yl)-methylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID115221905
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name4-[[(4-bromothiophen-2-yl)-methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCN(CC1CCC(C(=O)O)CC1)c1cc(Br)cs1
InChIInChI=1S/C13H18BrNO2S/c1-15(12-6-11(14)8-18-12)7-9-2-4-10(5-3-9)13(16)17/h6,8-10H,2-5,7H2,1H3,(H,16,17)
InChIKeyVXYDZFYCYZTTIY-UHFFFAOYSA-N
XLogP3.84
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-methyl-N-(piperidin-4-ylmethyl)thiophen-2-amine
CID 115209892
4-[(4-bromo-N-methylanilino)methyl]cyclohexane-1-carboxylic acid
CID 115221901
N-(4-bromothiophen-2-yl)-4-(hydroxymethyl)-N-methylcyclohexane-1-carboxamide
CID 115151175
4-[[methyl-(5-methylfuran-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115221914
1-[[(4-bromothiophen-2-yl)-methylamino]methyl]cyclobutane-1-carboxylic acid
CID 115246460
4-bromo-N-ethyl-N-methylthiophen-2-amine
CID 115259321
4-[(4-bromothiophen-2-yl)-methylamino]-2-methylbutanoic acid
CID 115220647
N-(4-bromothiophen-2-yl)-N-methylpiperidine-4-carboxamide
CID 115160004
4-[cyclopropylmethyl(methyl)amino]cyclohexane-1-carboxylic acid
CID 138986360
4-[(4-bromothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 115165537
2-amino-4-[(4-bromothiophen-2-yl)-methylamino]butanoic acid
CID 115241127
N-(4-bromothiophen-2-yl)-N-methylazetidine-3-carboxamide
CID 115158767

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-bromothiophen-2-yl)-methylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(4-bromothiophen-2-yl)-methylamino]methyl]cyclohexane-1-carboxylic acid (CID 115221905) is 4-[[(4-bromothiophen-2-yl)-methylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(4-bromothiophen-2-yl)-methylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(4-bromothiophen-2-yl)-methylamino]methyl]cyclohexane-1-carboxylic acid is CN(CC1CCC(C(=O)O)CC1)c1cc(Br)cs1.
What is the InChIKey of 4-[[(4-bromothiophen-2-yl)-methylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is VXYDZFYCYZTTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-15(12-6-11(14)8-18-12)7-9-2-4-10(5-3-9)13(16)17/h6,8-10H,2-5,7H2,1H3,(H,16,17).
What are the key properties of 4-[[(4-bromothiophen-2-yl)-methylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[(4-bromothiophen-2-yl)-methylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 332.26 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-bromothiophen-2-yl)-methylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115221905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).