2-[5-[[(4-methylcyclohexyl)amino]methyl]thiophen-2-yl]acetic acid

C14H21NO2S — CID 82894323

IUPAC2-[5-[[(4-methylcyclohexyl)amino]methyl]thiophen-2-yl]acetic acid
SMILESCC1CCC(NCc2ccc(CC(=O)O)s2)CC1
InChIInChI=1S/C14H21NO2S/c1-10-2-4-11(5-3-10)15-9-13-7-6-12(18-13)8-14(16)17/h6-7,10-11,15H,2-5,8-9H2,1H3,(H,16,17)
InChIKeyDFHOXORPDBHFKM-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.04
Rot. Bonds5

About 2-[5-[[(4-methylcyclohexyl)amino]methyl]thiophen-2-yl]acetic acid

2-[5-[[(4-methylcyclohexyl)amino]methyl]thiophen-2-yl]acetic acid (PubChem CID 82894323) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 2-[5-[[(4-methylcyclohexyl)amino]methyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[(4-methylcyclohexyl)amino]methyl]thiophen-2-yl]acetic acid
PubChem CID82894323
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name2-[5-[[(4-methylcyclohexyl)amino]methyl]thiophen-2-yl]acetic acid
SMILESCC1CCC(NCc2ccc(CC(=O)O)s2)CC1
InChIInChI=1S/C14H21NO2S/c1-10-2-4-11(5-3-10)15-9-13-7-6-12(18-13)8-14(16)17/h6-7,10-11,15H,2-5,8-9H2,1H3,(H,16,17)
InChIKeyDFHOXORPDBHFKM-UHFFFAOYSA-N
XLogP3.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-[[(1-propylpiperidin-4-yl)amino]methyl]thiophen-2-yl]acetic acid
CID 82894407
4-methyl-N-[(5-methylthiophen-2-yl)methyl]cyclohexan-1-amine
CID 29036169
2-[5-[[(3-ethoxycyclobutyl)amino]methyl]thiophen-2-yl]acetic acid
CID 114118777
methyl 2-[5-[(cyclohexylamino)methyl]thiophen-2-yl]acetate
CID 82894760
4-methyl-N-[(5-methylthiophen-2-yl)methyl]cycloheptan-1-amine
CID 65080142
2-[5-[[[(1R)-1-cyclohexylethyl]amino]methyl]thiophen-2-yl]acetic acid
CID 82887623
N-[[5-[[methyl(propyl)amino]methyl]thiophen-2-yl]methyl]cyclopropanamine
CID 107555762
N-[[5-[(3,5-dimethylpiperidin-1-yl)methyl]thiophen-2-yl]methyl]cyclopropanamine
CID 107555649
2-[5-[[(1-methylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 82894801
N-[(5-methylthiophen-2-yl)methyl]cyclopropanamine;hydrochloride
CID 17294982
2-[5-[(2-cyclobutylethylamino)methyl]thiophen-2-yl]acetic acid
CID 113478646
2-[5-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]thiophen-2-yl]acetic acid
CID 82894664

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(4-methylcyclohexyl)amino]methyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[[(4-methylcyclohexyl)amino]methyl]thiophen-2-yl]acetic acid (CID 82894323) is 2-[5-[[(4-methylcyclohexyl)amino]methyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[[(4-methylcyclohexyl)amino]methyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[[(4-methylcyclohexyl)amino]methyl]thiophen-2-yl]acetic acid is CC1CCC(NCc2ccc(CC(=O)O)s2)CC1.
What is the InChIKey of 2-[5-[[(4-methylcyclohexyl)amino]methyl]thiophen-2-yl]acetic acid?
The InChIKey is DFHOXORPDBHFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-10-2-4-11(5-3-10)15-9-13-7-6-12(18-13)8-14(16)17/h6-7,10-11,15H,2-5,8-9H2,1H3,(H,16,17).
What are the key properties of 2-[5-[[(4-methylcyclohexyl)amino]methyl]thiophen-2-yl]acetic acid?
2-[5-[[(4-methylcyclohexyl)amino]methyl]thiophen-2-yl]acetic acid has a molecular weight of 267.39 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(4-methylcyclohexyl)amino]methyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 82894323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).