cyclohexanamine;2,5-dimethylfuran-3-carboxylic acid

C13H21NO3 — CID 172801054

IUPACcyclohexanamine;2,5-dimethylfuran-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)o1.NC1CCCCC1
InChIInChI=1S/C7H8O3.C6H13N/c1-4-3-6(7(8)9)5(2)10-4;7-6-4-2-1-3-5-6/h3H,1-2H3,(H,8,9);6H,1-5,7H2
InChIKeyQWERMTIKENSTEV-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.87
Rot. Bonds1

About cyclohexanamine;2,5-dimethylfuran-3-carboxylic acid

cyclohexanamine;2,5-dimethylfuran-3-carboxylic acid (PubChem CID 172801054) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is cyclohexanamine;2,5-dimethylfuran-3-carboxylic acid.

Molecular Properties

Compound Namecyclohexanamine;2,5-dimethylfuran-3-carboxylic acid
PubChem CID172801054
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Namecyclohexanamine;2,5-dimethylfuran-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)o1.NC1CCCCC1
InChIInChI=1S/C7H8O3.C6H13N/c1-4-3-6(7(8)9)5(2)10-4;7-6-4-2-1-3-5-6/h3H,1-2H3,(H,8,9);6H,1-5,7H2
InChIKeyQWERMTIKENSTEV-UHFFFAOYSA-N
XLogP2.87
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze cyclohexanamine;2,5-dimethylfuran-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-Dimethyl-3-furoic acid
CID 69465
5-Ethenyl-2-methylfuran-3-carboxylic acid
CID 11263593
1-Amino-2-(2,5-dimethylfuran-3-yl)propan-2-ol
CID 54594974
5-(Aminomethyl)-2-methylfuran-3-carboxylic acid hydrochloride
CID 91654549
Methyl 5-(3-aminopropyl)-2-methylfuran-3-carboxylate hydrochloride
CID 145874431
Methyl 5-(aminomethyl)-2-methylfuran-3-carboxylate
CID 25312740
2-(Aminomethyl)-5-methylfuran-3-carboxylic acid
CID 129767322
Methyl 5-(3-aminopropyl)-2-methylfuran-3-carboxylate
CID 55266520
5-(Aminomethyl)-2-methylfuran-3-carboxylic acid
CID 91654550
Methyl 5-(2-amino-1-fluoroethyl)-2-methylfuran-3-carboxylate
CID 165641530
3-Furancarboxylic acid, 2-[2-(cyclohexylamino)-2-oxoethyl]-5-methyl-
CID 11983729
phenylmethanaminium (Z)-5-(3-hydroxy-2-methylprop-1-en-1-yl)-2-methylfuran-3-carboxylate
CID 44657198

Frequently Asked Questions

What is the IUPAC name of cyclohexanamine;2,5-dimethylfuran-3-carboxylic acid?
The IUPAC name of cyclohexanamine;2,5-dimethylfuran-3-carboxylic acid (CID 172801054) is cyclohexanamine;2,5-dimethylfuran-3-carboxylic acid.
What is the SMILES notation for cyclohexanamine;2,5-dimethylfuran-3-carboxylic acid?
The canonical SMILES for cyclohexanamine;2,5-dimethylfuran-3-carboxylic acid is Cc1cc(C(=O)O)c(C)o1.NC1CCCCC1.
What is the InChIKey of cyclohexanamine;2,5-dimethylfuran-3-carboxylic acid?
The InChIKey is QWERMTIKENSTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3.C6H13N/c1-4-3-6(7(8)9)5(2)10-4;7-6-4-2-1-3-5-6/h3H,1-2H3,(H,8,9);6H,1-5,7H2.
What are the key properties of cyclohexanamine;2,5-dimethylfuran-3-carboxylic acid?
cyclohexanamine;2,5-dimethylfuran-3-carboxylic acid has a molecular weight of 239.31 g/mol, XLogP of 2.87, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanamine;2,5-dimethylfuran-3-carboxylic acid is sourced from PubChem (CID 172801054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).