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

C14H21NO3 — CID 103250437

IUPAC2-[[(4-methylcyclohexyl)methylamino]methyl]furan-3-carboxylic acid
SMILESCC1CCC(CNCc2occc2C(=O)O)CC1
InChIInChI=1S/C14H21NO3/c1-10-2-4-11(5-3-10)8-15-9-13-12(14(16)17)6-7-18-13/h6-7,10-11,15H,2-5,8-9H2,1H3,(H,16,17)
InChIKeyBGMMJXRWNHNDPU-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.89
Rot. Bonds5

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

2-[[(4-methylcyclohexyl)methylamino]methyl]furan-3-carboxylic acid (PubChem CID 103250437) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[[(4-methylcyclohexyl)methylamino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(4-methylcyclohexyl)methylamino]methyl]furan-3-carboxylic acid
PubChem CID103250437
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-[[(4-methylcyclohexyl)methylamino]methyl]furan-3-carboxylic acid
SMILESCC1CCC(CNCc2occc2C(=O)O)CC1
InChIInChI=1S/C14H21NO3/c1-10-2-4-11(5-3-10)8-15-9-13-12(14(16)17)6-7-18-13/h6-7,10-11,15H,2-5,8-9H2,1H3,(H,16,17)
InChIKeyBGMMJXRWNHNDPU-UHFFFAOYSA-N
XLogP2.89
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Furan-2-ylmethyl-(4-methyl-benzyl)-amine oxalate
CID 24747131
2-{[(3-Methyl-furan-2-carbonyl)-amino]-methyl}-furan-3-carboxylic acid
CID 587741
5-{[(5-Methyl-furan-3-carbonyl)-amino]-methyl}-furan-3-carboxylic acid
CID 573327
2-Diethylaminomethyl-5-phenyl-furan-3-carboxylic acid
CID 844978
2-Piperidin-1-ylmethyl-furan-3-carboxylic acid hydrochloride
CID 2921000
5-Tert-butyl-2-piperidin-1-ylmethyl-furan-3-carboxylic acid hydrochloride
CID 6603658
2-Methyl-5-morpholin-4-ylmethyl-furan-3-carboxylic acid
CID 586928
2-Morpholin-4-ylmethyl-furan-3-carboxylic acid
CID 806406
3-[(Furan-2-ylmethyl)amino]-4-oxo-4-(2-phenylethoxy)butanoic acid (non-preferred name)
CID 661440
5-[(Diethylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 1857693
5-tert-Butyl-2-diethylaminomethyl-furan-3-carboxylic acid
CID 602533
5-tert-Butyl-2-piperidin-1-ylmethyl-furan-3-carboxylic acid
CID 653638

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-methylcyclohexyl)methylamino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[[(4-methylcyclohexyl)methylamino]methyl]furan-3-carboxylic acid (CID 103250437) is 2-[[(4-methylcyclohexyl)methylamino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[[(4-methylcyclohexyl)methylamino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[[(4-methylcyclohexyl)methylamino]methyl]furan-3-carboxylic acid is CC1CCC(CNCc2occc2C(=O)O)CC1.
What is the InChIKey of 2-[[(4-methylcyclohexyl)methylamino]methyl]furan-3-carboxylic acid?
The InChIKey is BGMMJXRWNHNDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10-2-4-11(5-3-10)8-15-9-13-12(14(16)17)6-7-18-13/h6-7,10-11,15H,2-5,8-9H2,1H3,(H,16,17).
What are the key properties of 2-[[(4-methylcyclohexyl)methylamino]methyl]furan-3-carboxylic acid?
2-[[(4-methylcyclohexyl)methylamino]methyl]furan-3-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-methylcyclohexyl)methylamino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 103250437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).