5-[1-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethyl]furan-2-carboxylic acid

C16H25NO4 — CID 103253710

IUPAC5-[1-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethyl]furan-2-carboxylic acid
SMILESCC(NCC1(O)CCC(C)(C)CC1)c1ccc(C(=O)O)o1
InChIInChI=1S/C16H25NO4/c1-11(12-4-5-13(21-12)14(18)19)17-10-16(20)8-6-15(2,3)7-9-16/h4-5,11,17,20H,6-10H2,1-3H3,(H,18,19)
InChIKeyXXSGSNQEVDAANA-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.96
Rot. Bonds5

About 5-[1-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethyl]furan-2-carboxylic acid

5-[1-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethyl]furan-2-carboxylic acid (PubChem CID 103253710) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 5-[1-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethyl]furan-2-carboxylic acid
PubChem CID103253710
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name5-[1-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethyl]furan-2-carboxylic acid
SMILESCC(NCC1(O)CCC(C)(C)CC1)c1ccc(C(=O)O)o1
InChIInChI=1S/C16H25NO4/c1-11(12-4-5-13(21-12)14(18)19)17-10-16(20)8-6-15(2,3)7-9-16/h4-5,11,17,20H,6-10H2,1-3H3,(H,18,19)
InChIKeyXXSGSNQEVDAANA-UHFFFAOYSA-N
XLogP2.96
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-[1-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethyl]furan-2-carboxylic acid with MolForge

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Related Compounds

5-[1-[(1-methylcyclopropyl)amino]ethyl]furan-2-carboxylic acid
CID 103264000
5-[1-(cyclopentylmethylamino)ethyl]furan-2-carboxylic acid
CID 103237753
5-[1-(2,2-dicyclopropylethylamino)ethyl]furan-2-carboxylic acid
CID 103254915
5-[1-[(2-cyclopropyl-2-hydroxyethyl)amino]ethyl]furan-2-carboxylic acid
CID 103251539
5-[1-[[3-(methylamino)-3-oxopropyl]amino]ethyl]furan-2-carboxylic acid
CID 103245946
5-[1-(2-ethylbutylamino)ethyl]furan-2-carboxylic acid
CID 103267053
methyl 5-[1-[(1-methylcyclopentyl)methylamino]ethyl]furan-2-carboxylate
CID 103250815
5-[1-(2-methoxyethylamino)ethyl]furan-2-carboxylic acid
CID 103230958
2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanoic acid
CID 65121052
1-[[1-(5-bromofuran-2-yl)ethylamino]methyl]cycloheptan-1-ol
CID 104653064
4,4-dimethyl-1-[(1-thiophen-2-ylethylamino)methyl]cyclohexan-1-ol
CID 65116662
5-[1-[2-(4-fluorophenyl)ethylamino]ethyl]furan-2-carboxylic acid
CID 103231980

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[1-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethyl]furan-2-carboxylic acid (CID 103253710) is 5-[1-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[1-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[1-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethyl]furan-2-carboxylic acid is CC(NCC1(O)CCC(C)(C)CC1)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-[1-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethyl]furan-2-carboxylic acid?
The InChIKey is XXSGSNQEVDAANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-11(12-4-5-13(21-12)14(18)19)17-10-16(20)8-6-15(2,3)7-9-16/h4-5,11,17,20H,6-10H2,1-3H3,(H,18,19).
What are the key properties of 5-[1-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethyl]furan-2-carboxylic acid?
5-[1-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethyl]furan-2-carboxylic acid has a molecular weight of 295.38 g/mol, XLogP of 2.96, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethyl]furan-2-carboxylic acid is sourced from PubChem (CID 103253710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).