4-[(thiophen-2-ylmethylamino)methyl]cyclohexane-1-carboxylic acid

C13H19NO2S — CID 79532069

IUPAC4-[(thiophen-2-ylmethylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNCc2cccs2)CC1
InChIInChI=1S/C13H19NO2S/c15-13(16)11-5-3-10(4-6-11)8-14-9-12-2-1-7-17-12/h1-2,7,10-11,14H,3-6,8-9H2,(H,15,16)
InChIKeyKPRXHHBIYCPWHO-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.73
Rot. Bonds5

About 4-[(thiophen-2-ylmethylamino)methyl]cyclohexane-1-carboxylic acid

4-[(thiophen-2-ylmethylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 79532069) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 4-[(thiophen-2-ylmethylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(thiophen-2-ylmethylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID79532069
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name4-[(thiophen-2-ylmethylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNCc2cccs2)CC1
InChIInChI=1S/C13H19NO2S/c15-13(16)11-5-3-10(4-6-11)8-14-9-12-2-1-7-17-12/h1-2,7,10-11,14H,3-6,8-9H2,(H,15,16)
InChIKeyKPRXHHBIYCPWHO-UHFFFAOYSA-N
XLogP2.73
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(cyclopropylmethyl)-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 61151130
N-(thiophen-2-ylmethyl)-1-[4-(trifluoromethyl)cyclohexyl]methanamine
CID 79072850
4-[[(5-chlorothiophen-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532810
N-[2-(thiophen-2-ylmethylamino)ethyl]cyclopropanecarboxamide
CID 75525535
4-(benzenesulfonamidomethyl)-N-(thiophen-2-ylmethyl)cyclohexane-1-carboxamide
CID 6624440
4-(2-thiophen-2-ylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63784485
(1R)-1-phenyl-2-[4-[(thiophen-2-ylmethylamino)methyl]piperidin-1-yl]ethanol
CID 95290947
4-[(1-thiophen-2-ylpropylamino)methyl]cyclohexane-1-carboxylic acid
CID 79532736
4-[(1-benzothiophen-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid
CID 79529921
4-[[[6,7-dimethoxy-2-(thiophen-2-ylmethylamino)quinazolin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 142260579
4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 5019663
1-(cyclopentylmethyl)-3-(thiophen-2-ylmethyl)urea
CID 47027615

Frequently Asked Questions

What is the IUPAC name of 4-[(thiophen-2-ylmethylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(thiophen-2-ylmethylamino)methyl]cyclohexane-1-carboxylic acid (CID 79532069) is 4-[(thiophen-2-ylmethylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(thiophen-2-ylmethylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(thiophen-2-ylmethylamino)methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CNCc2cccs2)CC1.
What is the InChIKey of 4-[(thiophen-2-ylmethylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is KPRXHHBIYCPWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c15-13(16)11-5-3-10(4-6-11)8-14-9-12-2-1-7-17-12/h1-2,7,10-11,14H,3-6,8-9H2,(H,15,16).
What are the key properties of 4-[(thiophen-2-ylmethylamino)methyl]cyclohexane-1-carboxylic acid?
4-[(thiophen-2-ylmethylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 253.37 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(thiophen-2-ylmethylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79532069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).