5-methyl-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]furan-2-carboxylic acid

C14H24N2O3 — CID 114139246

IUPAC5-methyl-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CNCCCN(C)C(C)C
InChIInChI=1S/C14H24N2O3/c1-10(2)16(4)7-5-6-15-9-12-8-13(14(17)18)19-11(12)3/h8,10,15H,5-7,9H2,1-4H3,(H,17,18)
InChIKeyVXBNQWQPRLUSLK-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.11
Rot. Bonds8

About 5-methyl-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]furan-2-carboxylic acid

5-methyl-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]furan-2-carboxylic acid (PubChem CID 114139246) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is 5-methyl-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]furan-2-carboxylic acid
PubChem CID114139246
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Name5-methyl-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CNCCCN(C)C(C)C
InChIInChI=1S/C14H24N2O3/c1-10(2)16(4)7-5-6-15-9-12-8-13(14(17)18)19-11(12)3/h8,10,15H,5-7,9H2,1-4H3,(H,17,18)
InChIKeyVXBNQWQPRLUSLK-UHFFFAOYSA-N
XLogP2.11
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-methyl-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]furan-2-carboxylic acid with MolForge

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Related Compounds

4-[(6-hydroxyhexylamino)methyl]-5-methylfuran-2-carboxylic acid
CID 107853711
5-methyl-4-[(2-propan-2-yloxyethylamino)methyl]furan-2-carboxylic acid
CID 103266503
5-methyl-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]thiophene-2-carboxylic acid
CID 114139279
5-methyl-4-[(3-phenoxypropylamino)methyl]furan-2-carboxylic acid
CID 103250021
4-[(2-ethoxyethylamino)methyl]-5-methylfuran-2-carboxylic acid
CID 103230112
4-[[1-(dimethylamino)propan-2-ylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 103260846
4-[(2,2-dimethylhydrazinyl)methyl]-5-methylfuran-2-carboxylic acid
CID 103260997
4-[[[3-(diethylamino)-3-oxopropyl]amino]methyl]-5-methylfuran-2-carboxylic acid
CID 103263294
[4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]phenyl]methanol
CID 106045460
4-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 106238468
methyl 5-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]furan-2-carboxylate
CID 103920409
4-[[(4-hydroxycyclohexyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 106137095

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]furan-2-carboxylic acid (CID 114139246) is 5-methyl-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]furan-2-carboxylic acid is Cc1oc(C(=O)O)cc1CNCCCN(C)C(C)C.
What is the InChIKey of 5-methyl-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]furan-2-carboxylic acid?
The InChIKey is VXBNQWQPRLUSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-10(2)16(4)7-5-6-15-9-12-8-13(14(17)18)19-11(12)3/h8,10,15H,5-7,9H2,1-4H3,(H,17,18).
What are the key properties of 5-methyl-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]furan-2-carboxylic acid?
5-methyl-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]furan-2-carboxylic acid has a molecular weight of 268.36 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 114139246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).