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

C15H23NO2S — CID 79532736

IUPAC4-[(1-thiophen-2-ylpropylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCCC(NCC1CCC(C(=O)O)CC1)c1cccs1
InChIInChI=1S/C15H23NO2S/c1-2-13(14-4-3-9-19-14)16-10-11-5-7-12(8-6-11)15(17)18/h3-4,9,11-13,16H,2,5-8,10H2,1H3,(H,17,18)
InChIKeyDHXRGIVDOICFSA-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.68
Rot. Bonds6

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

4-[(1-thiophen-2-ylpropylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 79532736) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 4-[(1-thiophen-2-ylpropylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(1-thiophen-2-ylpropylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID79532736
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name4-[(1-thiophen-2-ylpropylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCCC(NCC1CCC(C(=O)O)CC1)c1cccs1
InChIInChI=1S/C15H23NO2S/c1-2-13(14-4-3-9-19-14)16-10-11-5-7-12(8-6-11)15(17)18/h3-4,9,11-13,16H,2,5-8,10H2,1H3,(H,17,18)
InChIKeyDHXRGIVDOICFSA-UHFFFAOYSA-N
XLogP3.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(cyclopropylmethylamino)-3-thiophen-2-ylpropanoate
CID 43725040
4-[[1-(2-fluorophenyl)propylamino]methyl]cyclohexane-1-carboxylic acid
CID 104964080
tert-butyl 4-[(1-thiophen-2-ylpropylamino)methyl]piperidine-1-carboxylate
CID 103730198
phenyl-[(3R)-3-[[[(1S)-1-thiophen-2-ylpropyl]amino]methyl]pyrrolidin-1-yl]methanone
CID 124738417
phenyl-[3-[(1-thiophen-2-ylpropylamino)methyl]pyrrolidin-1-yl]methanone
CID 119051883
4-[(2-ethyl-1-thiophen-2-ylbutyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120673032
N-(1,3-dioxolan-2-ylmethyl)-1-thiophen-2-ylpropan-1-amine
CID 75504547
N-[(1-ethylpyrrolidin-3-yl)methyl]-1-thiophen-2-ylpropan-1-amine
CID 60856851
N-cyclopentyl-2-(1-thiophen-2-ylpropylamino)acetamide
CID 54964472
4-[(thiophen-2-ylmethylamino)methyl]cyclohexane-1-carboxylic acid
CID 79532069
methyl 3-(1-thiophen-2-ylpropylamino)propanoate
CID 43139675
N-[(2,2-dimethylcyclopropyl)methyl]-1-thiophen-2-ylpropan-1-amine
CID 103902072

Frequently Asked Questions

What is the IUPAC name of 4-[(1-thiophen-2-ylpropylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(1-thiophen-2-ylpropylamino)methyl]cyclohexane-1-carboxylic acid (CID 79532736) is 4-[(1-thiophen-2-ylpropylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(1-thiophen-2-ylpropylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(1-thiophen-2-ylpropylamino)methyl]cyclohexane-1-carboxylic acid is CCC(NCC1CCC(C(=O)O)CC1)c1cccs1.
What is the InChIKey of 4-[(1-thiophen-2-ylpropylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is DHXRGIVDOICFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-2-13(14-4-3-9-19-14)16-10-11-5-7-12(8-6-11)15(17)18/h3-4,9,11-13,16H,2,5-8,10H2,1H3,(H,17,18).
What are the key properties of 4-[(1-thiophen-2-ylpropylamino)methyl]cyclohexane-1-carboxylic acid?
4-[(1-thiophen-2-ylpropylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 281.42 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-thiophen-2-ylpropylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79532736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).