3-[[methyl-(4-methylcyclohexyl)amino]methyl]furan-2-carboxylic acid

C14H21NO3 — CID 61437232

IUPAC3-[[methyl-(4-methylcyclohexyl)amino]methyl]furan-2-carboxylic acid
SMILESCC1CCC(N(C)Cc2ccoc2C(=O)O)CC1
InChIInChI=1S/C14H21NO3/c1-10-3-5-12(6-4-10)15(2)9-11-7-8-18-13(11)14(16)17/h7-8,10,12H,3-6,9H2,1-2H3,(H,16,17)
InChIKeyRBCCKXHOOMMJNB-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.99
Rot. Bonds4

About 3-[[methyl-(4-methylcyclohexyl)amino]methyl]furan-2-carboxylic acid

3-[[methyl-(4-methylcyclohexyl)amino]methyl]furan-2-carboxylic acid (PubChem CID 61437232) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-[[methyl-(4-methylcyclohexyl)amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[[methyl-(4-methylcyclohexyl)amino]methyl]furan-2-carboxylic acid
PubChem CID61437232
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-[[methyl-(4-methylcyclohexyl)amino]methyl]furan-2-carboxylic acid
SMILESCC1CCC(N(C)Cc2ccoc2C(=O)O)CC1
InChIInChI=1S/C14H21NO3/c1-10-3-5-12(6-4-10)15(2)9-11-7-8-18-13(11)14(16)17/h7-8,10,12H,3-6,9H2,1-2H3,(H,16,17)
InChIKeyRBCCKXHOOMMJNB-UHFFFAOYSA-N
XLogP2.99
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-(4-methylcyclohexyl)amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[[methyl-(4-methylcyclohexyl)amino]methyl]furan-2-carboxylic acid (CID 61437232) is 3-[[methyl-(4-methylcyclohexyl)amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[[methyl-(4-methylcyclohexyl)amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[[methyl-(4-methylcyclohexyl)amino]methyl]furan-2-carboxylic acid is CC1CCC(N(C)Cc2ccoc2C(=O)O)CC1.
What is the InChIKey of 3-[[methyl-(4-methylcyclohexyl)amino]methyl]furan-2-carboxylic acid?
The InChIKey is RBCCKXHOOMMJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10-3-5-12(6-4-10)15(2)9-11-7-8-18-13(11)14(16)17/h7-8,10,12H,3-6,9H2,1-2H3,(H,16,17).
What are the key properties of 3-[[methyl-(4-methylcyclohexyl)amino]methyl]furan-2-carboxylic acid?
3-[[methyl-(4-methylcyclohexyl)amino]methyl]furan-2-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-(4-methylcyclohexyl)amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 61437232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).