4-[(hex-1-yn-3-ylamino)methyl]-5-methylfuran-2-carboxylic acid

C13H17NO3 — CID 106231910

IUPAC4-[(hex-1-yn-3-ylamino)methyl]-5-methylfuran-2-carboxylic acid
SMILESC#CC(CCC)NCc1cc(C(=O)O)oc1C
InChIInChI=1S/C13H17NO3/c1-4-6-11(5-2)14-8-10-7-12(13(15)16)17-9(10)3/h2,7,11,14H,4,6,8H2,1,3H3,(H,15,16)
InChIKeyUXBFYKRFMSNOQN-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.18
Rot. Bonds6

About 4-[(hex-1-yn-3-ylamino)methyl]-5-methylfuran-2-carboxylic acid

4-[(hex-1-yn-3-ylamino)methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 106231910) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 4-[(hex-1-yn-3-ylamino)methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[(hex-1-yn-3-ylamino)methyl]-5-methylfuran-2-carboxylic acid
PubChem CID106231910
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name4-[(hex-1-yn-3-ylamino)methyl]-5-methylfuran-2-carboxylic acid
SMILESC#CC(CCC)NCc1cc(C(=O)O)oc1C
InChIInChI=1S/C13H17NO3/c1-4-6-11(5-2)14-8-10-7-12(13(15)16)17-9(10)3/h2,7,11,14H,4,6,8H2,1,3H3,(H,15,16)
InChIKeyUXBFYKRFMSNOQN-UHFFFAOYSA-N
XLogP2.18
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 106350966
4-[(2,2-dimethylhydrazinyl)methyl]-5-methylfuran-2-carboxylic acid
CID 103260997
4-[[1-(dimethylamino)propan-2-ylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 103260846
5-methyl-4-[(1-phenylethylamino)methyl]furan-2-carboxylic acid
CID 103230800
N-[(4-trimethylsilylphenyl)methyl]hex-1-yn-3-amine
CID 114161247
4-[[[(1R)-1-cyclopentylethyl]amino]methyl]-5-methylfuran-2-carboxylic acid
CID 103260002
5-methyl-4-[[1-(oxolan-2-yl)ethylamino]methyl]furan-2-carboxylic acid
CID 103238599
4-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 103251242
N-[[4-(methoxymethyl)phenyl]methyl]hex-1-yn-3-amine
CID 107234261
4-[(pent-1-yn-3-ylamino)methyl]benzoic acid
CID 106225116
4-[(2,6-diethylanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 103248273
4-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 844983

Frequently Asked Questions

What is the IUPAC name of 4-[(hex-1-yn-3-ylamino)methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[(hex-1-yn-3-ylamino)methyl]-5-methylfuran-2-carboxylic acid (CID 106231910) is 4-[(hex-1-yn-3-ylamino)methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[(hex-1-yn-3-ylamino)methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[(hex-1-yn-3-ylamino)methyl]-5-methylfuran-2-carboxylic acid is C#CC(CCC)NCc1cc(C(=O)O)oc1C.
What is the InChIKey of 4-[(hex-1-yn-3-ylamino)methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is UXBFYKRFMSNOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-4-6-11(5-2)14-8-10-7-12(13(15)16)17-9(10)3/h2,7,11,14H,4,6,8H2,1,3H3,(H,15,16).
What are the key properties of 4-[(hex-1-yn-3-ylamino)methyl]-5-methylfuran-2-carboxylic acid?
4-[(hex-1-yn-3-ylamino)methyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 235.28 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(hex-1-yn-3-ylamino)methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 106231910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).