5-methyl-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]furan-2-carboxylic acid

C16H25NO3 — CID 103261996

IUPAC5-methyl-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CNC1CCCCC1C(C)C
InChIInChI=1S/C16H25NO3/c1-10(2)13-6-4-5-7-14(13)17-9-12-8-15(16(18)19)20-11(12)3/h8,10,13-14,17H,4-7,9H2,1-3H3,(H,18,19)
InChIKeyBVLYVFCMMLPADL-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.59
Rot. Bonds5

About 5-methyl-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]furan-2-carboxylic acid

5-methyl-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]furan-2-carboxylic acid (PubChem CID 103261996) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 5-methyl-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]furan-2-carboxylic acid
PubChem CID103261996
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name5-methyl-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CNC1CCCCC1C(C)C
InChIInChI=1S/C16H25NO3/c1-10(2)13-6-4-5-7-14(13)17-9-12-8-15(16(18)19)20-11(12)3/h8,10,13-14,17H,4-7,9H2,1-3H3,(H,18,19)
InChIKeyBVLYVFCMMLPADL-UHFFFAOYSA-N
XLogP3.59
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-methyl-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]furan-2-carboxylic acid with MolForge

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Related Compounds

4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-5-methylfuran-2-carboxylic acid
CID 103246654
4-[[[(1R)-1-cyclopentylethyl]amino]methyl]-5-methylfuran-2-carboxylic acid
CID 103260002
5-methyl-4-[(oxolan-3-ylamino)methyl]furan-2-carboxylic acid
CID 103258417
5-methyl-4-[[(1-methylpyrrolidin-3-yl)amino]methyl]furan-2-carboxylic acid
CID 103245559
5-[[(2-propan-2-ylcyclohexyl)amino]methyl]furan-3-carboxylic acid
CID 104609241
4-[[(1,2-dimethylpiperidin-4-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 103260585
5-methyl-4-[[1-(oxolan-2-yl)ethylamino]methyl]furan-2-carboxylic acid
CID 103238599
4-[[(4-hydroxycyclohexyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 106137095
4-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 103255566
5-methyl-4-[[(5-oxopyrrolidin-3-yl)amino]methyl]furan-2-carboxylic acid
CID 106190673
4-[(2,2-dimethylhydrazinyl)methyl]-5-methylfuran-2-carboxylic acid
CID 103260997
4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 106350966

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]furan-2-carboxylic acid (CID 103261996) is 5-methyl-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]furan-2-carboxylic acid is Cc1oc(C(=O)O)cc1CNC1CCCCC1C(C)C.
What is the InChIKey of 5-methyl-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]furan-2-carboxylic acid?
The InChIKey is BVLYVFCMMLPADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-10(2)13-6-4-5-7-14(13)17-9-12-8-15(16(18)19)20-11(12)3/h8,10,13-14,17H,4-7,9H2,1-3H3,(H,18,19).
What are the key properties of 5-methyl-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]furan-2-carboxylic acid?
5-methyl-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]furan-2-carboxylic acid has a molecular weight of 279.38 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 103261996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).