4-[[methyl-(5-methylfuran-2-yl)amino]methyl]cyclohexane-1-carboxylic acid

C14H21NO3 — CID 115221914

IUPAC4-[[methyl-(5-methylfuran-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(N(C)CC2CCC(C(=O)O)CC2)o1
InChIInChI=1S/C14H21NO3/c1-10-3-8-13(18-10)15(2)9-11-4-6-12(7-5-11)14(16)17/h3,8,11-12H,4-7,9H2,1-2H3,(H,16,17)
InChIKeyZTORAVRKYJNWJF-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.92
Rot. Bonds4

About 4-[[methyl-(5-methylfuran-2-yl)amino]methyl]cyclohexane-1-carboxylic acid

4-[[methyl-(5-methylfuran-2-yl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 115221914) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-[[methyl-(5-methylfuran-2-yl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[methyl-(5-methylfuran-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID115221914
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name4-[[methyl-(5-methylfuran-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(N(C)CC2CCC(C(=O)O)CC2)o1
InChIInChI=1S/C14H21NO3/c1-10-3-8-13(18-10)15(2)9-11-4-6-12(7-5-11)14(16)17/h3,8,11-12H,4-7,9H2,1-2H3,(H,16,17)
InChIKeyZTORAVRKYJNWJF-UHFFFAOYSA-N
XLogP2.92
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 ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[methyl(oxan-4-ylmethyl)amino]furan-2-carboxylic acid
CID 63706715
4-(hydroxymethyl)-N-methyl-N-(5-methylfuran-2-yl)cyclohexane-1-carboxamide
CID 115151184
4-[(4-bromo-N-methylanilino)methyl]cyclohexane-1-carboxylic acid
CID 115221901
4-[cyclopropylmethyl(methyl)amino]cyclohexane-1-carboxylic acid
CID 138986360
4-[[(4-bromothiophen-2-yl)-methylamino]methyl]cyclohexane-1-carboxylic acid
CID 115221905
4-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 61199226
3-hydroxy-4-[methyl-(5-methylfuran-2-yl)amino]butanoic acid
CID 115122985
methyl 4-[methyl-(5-methylfuran-2-yl)amino]cyclohexane-1-carboxylate
CID 115149255
(2R,5S)-5-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]oxolane-2-carboxylic acid
CID 102944233
N-methyl-N-(5-methylfuran-2-yl)-2-piperidin-3-ylacetamide
CID 115160587
2-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115221615
N-methyl-N-(5-methylfuran-2-yl)carbamoyl chloride
CID 115194566

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-(5-methylfuran-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[methyl-(5-methylfuran-2-yl)amino]methyl]cyclohexane-1-carboxylic acid (CID 115221914) is 4-[[methyl-(5-methylfuran-2-yl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[methyl-(5-methylfuran-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[methyl-(5-methylfuran-2-yl)amino]methyl]cyclohexane-1-carboxylic acid is Cc1ccc(N(C)CC2CCC(C(=O)O)CC2)o1.
What is the InChIKey of 4-[[methyl-(5-methylfuran-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZTORAVRKYJNWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10-3-8-13(18-10)15(2)9-11-4-6-12(7-5-11)14(16)17/h3,8,11-12H,4-7,9H2,1-2H3,(H,16,17).
What are the key properties of 4-[[methyl-(5-methylfuran-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
4-[[methyl-(5-methylfuran-2-yl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-(5-methylfuran-2-yl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115221914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).