3-[(cyclohexylmethylamino)methyl]furan-2-carboxylic acid

C13H19NO3 — CID 103237829

IUPAC3-[(cyclohexylmethylamino)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1occc1CNCC1CCCCC1
InChIInChI=1S/C13H19NO3/c15-13(16)12-11(6-7-17-12)9-14-8-10-4-2-1-3-5-10/h6-7,10,14H,1-5,8-9H2,(H,15,16)
InChIKeyHOAJGYYCHXSNEF-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.65
Rot. Bonds5

About 3-[(cyclohexylmethylamino)methyl]furan-2-carboxylic acid

3-[(cyclohexylmethylamino)methyl]furan-2-carboxylic acid (PubChem CID 103237829) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-[(cyclohexylmethylamino)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(cyclohexylmethylamino)methyl]furan-2-carboxylic acid
PubChem CID103237829
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-[(cyclohexylmethylamino)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1occc1CNCC1CCCCC1
InChIInChI=1S/C13H19NO3/c15-13(16)12-11(6-7-17-12)9-14-8-10-4-2-1-3-5-10/h6-7,10,14H,1-5,8-9H2,(H,15,16)
InChIKeyHOAJGYYCHXSNEF-UHFFFAOYSA-N
XLogP2.65
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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 3-[(cyclopentylmethylamino)methyl]furan-2-carboxylate
CID 43775570
3-[(cyclopentyloxyamino)methyl]furan-2-carboxylic acid
CID 103262102
3-(cyclohexyloxymethyl)furan-2-carboxylic acid
CID 43153123
3-[(1-cyclohexylpropylamino)methyl]furan-2-carboxylic acid
CID 103249972
1-cyclobutyl-N-[(2-methylfuran-3-yl)methyl]methanamine
CID 97035488
3-[(cyclohexylmethylamino)methyl]thiophene-2-carboxylic acid
CID 103237843
3-[(3-hydroxypropylamino)methyl]furan-2-carboxylic acid
CID 103238182
3-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]furan-2-carboxylic acid
CID 103268076
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)furan-2-carboxylic acid
CID 43628352
3-[[2-(2-hydroxyethoxy)ethylamino]methyl]furan-2-carboxylic acid
CID 103248940
4-[(cyclooctylmethylamino)methyl]benzoic acid
CID 122030513
methyl 3-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]furan-2-carboxylate
CID 81039312

Frequently Asked Questions

What is the IUPAC name of 3-[(cyclohexylmethylamino)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[(cyclohexylmethylamino)methyl]furan-2-carboxylic acid (CID 103237829) is 3-[(cyclohexylmethylamino)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(cyclohexylmethylamino)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(cyclohexylmethylamino)methyl]furan-2-carboxylic acid is O=C(O)c1occc1CNCC1CCCCC1.
What is the InChIKey of 3-[(cyclohexylmethylamino)methyl]furan-2-carboxylic acid?
The InChIKey is HOAJGYYCHXSNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c15-13(16)12-11(6-7-17-12)9-14-8-10-4-2-1-3-5-10/h6-7,10,14H,1-5,8-9H2,(H,15,16).
What are the key properties of 3-[(cyclohexylmethylamino)methyl]furan-2-carboxylic acid?
3-[(cyclohexylmethylamino)methyl]furan-2-carboxylic acid has a molecular weight of 237.30 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(cyclohexylmethylamino)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 103237829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).