5-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]-3-methylfuran-2-carboxylic acid

C14H21NO4 — CID 114178848

IUPAC5-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(CNC2CCCCC2CO)oc1C(=O)O
InChIInChI=1S/C14H21NO4/c1-9-6-11(19-13(9)14(17)18)7-15-12-5-3-2-4-10(12)8-16/h6,10,12,15-16H,2-5,7-8H2,1H3,(H,17,18)
InChIKeyRYXSHVTXCOWMKZ-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.93
Rot. Bonds5

About 5-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]-3-methylfuran-2-carboxylic acid

5-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]-3-methylfuran-2-carboxylic acid (PubChem CID 114178848) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 5-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]-3-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]-3-methylfuran-2-carboxylic acid
PubChem CID114178848
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name5-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(CNC2CCCCC2CO)oc1C(=O)O
InChIInChI=1S/C14H21NO4/c1-9-6-11(19-13(9)14(17)18)7-15-12-5-3-2-4-10(12)8-16/h6,10,12,15-16H,2-5,7-8H2,1H3,(H,17,18)
InChIKeyRYXSHVTXCOWMKZ-UHFFFAOYSA-N
XLogP1.93
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]-3-methylfuran-2-carboxylic acid with MolForge

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Related Compounds

3-methyl-5-[[(2-methylcyclohexyl)methylamino]methyl]furan-2-carboxylic acid
CID 103243474
5-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]-1,2-oxazole-3-carboxylic acid
CID 106362476
3-methyl-5-[(oxetan-3-ylamino)methyl]furan-2-carboxylic acid
CID 103256862
[2-[[5-(hydroxymethyl)furan-2-yl]methylamino]cyclohexyl]methanol
CID 103699678
5-[[[(1S)-1-cyclopentylethyl]amino]methyl]-3-methylfuran-2-carboxylic acid
CID 103259950
5-[[(3,4-dimethylcyclohexyl)amino]methyl]-3-methylfuran-2-carboxylic acid
CID 103253350
3-methyl-5-[[(2-oxopiperidin-3-yl)amino]methyl]furan-2-carboxylic acid
CID 103248585
[2-[(5-methylfuran-2-yl)methylamino]cyclopentyl]methanol
CID 115655051
5-[(hydroxyamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103282683
[2-[[5-(hydroxymethyl)furan-2-yl]methylamino]cyclopentyl]methanol
CID 115655020
[2-[(4,5-dibromofuran-2-yl)methylamino]cyclopentyl]methanol
CID 106359455
5-(ethylaminomethyl)-3-methylfuran-2-carboxylic acid
CID 103230364

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]-3-methylfuran-2-carboxylic acid?
The IUPAC name of 5-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]-3-methylfuran-2-carboxylic acid (CID 114178848) is 5-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]-3-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]-3-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]-3-methylfuran-2-carboxylic acid is Cc1cc(CNC2CCCCC2CO)oc1C(=O)O.
What is the InChIKey of 5-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]-3-methylfuran-2-carboxylic acid?
The InChIKey is RYXSHVTXCOWMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-9-6-11(19-13(9)14(17)18)7-15-12-5-3-2-4-10(12)8-16/h6,10,12,15-16H,2-5,7-8H2,1H3,(H,17,18).
What are the key properties of 5-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]-3-methylfuran-2-carboxylic acid?
5-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]-3-methylfuran-2-carboxylic acid has a molecular weight of 267.32 g/mol, XLogP of 1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]-3-methylfuran-2-carboxylic acid is sourced from PubChem (CID 114178848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).