5-[[(3-methylcyclohexyl)amino]methyl]furan-3-carboxylic acid

C13H19NO3 — CID 113432450

IUPAC5-[[(3-methylcyclohexyl)amino]methyl]furan-3-carboxylic acid
SMILESCC1CCCC(NCc2cc(C(=O)O)co2)C1
InChIInChI=1S/C13H19NO3/c1-9-3-2-4-11(5-9)14-7-12-6-10(8-17-12)13(15)16/h6,8-9,11,14H,2-5,7H2,1H3,(H,15,16)
InChIKeyZSIYBHKPGXRQAI-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.65
Rot. Bonds4

About 5-[[(3-methylcyclohexyl)amino]methyl]furan-3-carboxylic acid

5-[[(3-methylcyclohexyl)amino]methyl]furan-3-carboxylic acid (PubChem CID 113432450) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 5-[[(3-methylcyclohexyl)amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(3-methylcyclohexyl)amino]methyl]furan-3-carboxylic acid
PubChem CID113432450
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name5-[[(3-methylcyclohexyl)amino]methyl]furan-3-carboxylic acid
SMILESCC1CCCC(NCc2cc(C(=O)O)co2)C1
InChIInChI=1S/C13H19NO3/c1-9-3-2-4-11(5-9)14-7-12-6-10(8-17-12)13(15)16/h6,8-9,11,14H,2-5,7H2,1H3,(H,15,16)
InChIKeyZSIYBHKPGXRQAI-UHFFFAOYSA-N
XLogP2.65
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-[[(3-methylcyclobutyl)amino]methyl]furan-3-carboxylate
CID 104586483
5-[[(1,1-dioxothian-4-yl)amino]methyl]furan-3-carboxylic acid
CID 104608237
5-[[(2-propan-2-ylcyclohexyl)amino]methyl]furan-3-carboxylic acid
CID 104609241
5-[(3-methylcyclohexyl)sulfanylmethyl]furan-3-carboxylic acid
CID 62720436
methyl 5-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]furan-3-carboxylate
CID 104585934
methyl 5-[[(3,5-dimethylcyclohexyl)amino]methyl]furan-3-carboxylate
CID 104586345
5-[(8-tricyclo[5.2.1.02,6]decanylamino)methyl]furan-3-carboxylic acid
CID 104608471
5-[[(1-methyl-6-oxopiperidin-3-yl)amino]methyl]furan-3-carboxylic acid
CID 104608993
5-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]furan-3-carboxylic acid
CID 104608366
methyl 5-[[2-(3-methylcyclohexyl)ethylamino]methyl]furan-3-carboxylate
CID 104586293
5-[[(1-methyl-2,6-dioxopiperidin-3-yl)amino]methyl]furan-3-carboxylic acid
CID 113432528
4-[[(3-methylcyclohexyl)amino]methyl]benzamide
CID 43215986

Frequently Asked Questions

What is the IUPAC name of 5-[[(3-methylcyclohexyl)amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[[(3-methylcyclohexyl)amino]methyl]furan-3-carboxylic acid (CID 113432450) is 5-[[(3-methylcyclohexyl)amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[[(3-methylcyclohexyl)amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[[(3-methylcyclohexyl)amino]methyl]furan-3-carboxylic acid is CC1CCCC(NCc2cc(C(=O)O)co2)C1.
What is the InChIKey of 5-[[(3-methylcyclohexyl)amino]methyl]furan-3-carboxylic acid?
The InChIKey is ZSIYBHKPGXRQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9-3-2-4-11(5-9)14-7-12-6-10(8-17-12)13(15)16/h6,8-9,11,14H,2-5,7H2,1H3,(H,15,16).
What are the key properties of 5-[[(3-methylcyclohexyl)amino]methyl]furan-3-carboxylic acid?
5-[[(3-methylcyclohexyl)amino]methyl]furan-3-carboxylic acid has a molecular weight of 237.30 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-methylcyclohexyl)amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 113432450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).