5-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid

C14H21NO3S — CID 103254354

IUPAC5-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid
SMILESCC1CCCC(O)(CNCc2ccc(C(=O)O)s2)C1
InChIInChI=1S/C14H21NO3S/c1-10-3-2-6-14(18,7-10)9-15-8-11-4-5-12(19-11)13(16)17/h4-5,10,15,18H,2-3,6-9H2,1H3,(H,16,17)
InChIKeyMBPWGBLCDKOKNV-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.48
Rot. Bonds5

About 5-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid

5-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid (PubChem CID 103254354) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 5-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid
PubChem CID103254354
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name5-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid
SMILESCC1CCCC(O)(CNCc2ccc(C(=O)O)s2)C1
InChIInChI=1S/C14H21NO3S/c1-10-3-2-6-14(18,7-10)9-15-8-11-4-5-12(19-11)13(16)17/h4-5,10,15,18H,2-3,6-9H2,1H3,(H,16,17)
InChIKeyMBPWGBLCDKOKNV-UHFFFAOYSA-N
XLogP2.48
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(1-hydroxy-3-methylcyclohexyl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 65115857
5-[[(1-methylcyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid
CID 114095055
5-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]thiophene-2-carboxylic acid
CID 106102577
1-[[[5-(hydroxymethyl)furan-2-yl]methylamino]methyl]-3-methylcyclohexan-1-ol
CID 65117347
methyl 5-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]furan-2-carboxylate
CID 65117203
4-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103254382
1-[[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]methyl]-3-methylcyclohexan-1-ol
CID 63931859
3-methyl-1-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclohexan-1-ol
CID 63933300
1-[[(3-chloro-4-methylphenyl)methylamino]methyl]-3-methylcyclohexan-1-ol
CID 106816884
3-methyl-1-[[(2,4,6-trimethylphenyl)methylamino]methyl]cyclohexan-1-ol
CID 63934761
1-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]cycloheptan-1-ol
CID 65120782
1-[(2,3-dihydro-1H-inden-5-ylmethylamino)methyl]-3-methylcyclohexan-1-ol
CID 65121119

Frequently Asked Questions

What is the IUPAC name of 5-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid (CID 103254354) is 5-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid is CC1CCCC(O)(CNCc2ccc(C(=O)O)s2)C1.
What is the InChIKey of 5-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid?
The InChIKey is MBPWGBLCDKOKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-10-3-2-6-14(18,7-10)9-15-8-11-4-5-12(19-11)13(16)17/h4-5,10,15,18H,2-3,6-9H2,1H3,(H,16,17).
What are the key properties of 5-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid?
5-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid has a molecular weight of 283.39 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103254354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).