4-[(1,3-benzodioxol-5-ylamino)methyl]-5-methylfuran-2-carboxylic acid

C14H13NO5 — CID 103235066

IUPAC4-[(1,3-benzodioxol-5-ylamino)methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CNc1ccc2c(c1)OCO2
InChIInChI=1S/C14H13NO5/c1-8-9(4-13(20-8)14(16)17)6-15-10-2-3-11-12(5-10)19-7-18-11/h2-5,15H,6-7H2,1H3,(H,16,17)
InChIKeyPKBBIUGXNHYSMX-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.63
Rot. Bonds4

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

4-[(1,3-benzodioxol-5-ylamino)methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 103235066) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is 4-[(1,3-benzodioxol-5-ylamino)methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[(1,3-benzodioxol-5-ylamino)methyl]-5-methylfuran-2-carboxylic acid
PubChem CID103235066
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Name4-[(1,3-benzodioxol-5-ylamino)methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CNc1ccc2c(c1)OCO2
InChIInChI=1S/C14H13NO5/c1-8-9(4-13(20-8)14(16)17)6-15-10-2-3-11-12(5-10)19-7-18-11/h2-5,15H,6-7H2,1H3,(H,16,17)
InChIKeyPKBBIUGXNHYSMX-UHFFFAOYSA-N
XLogP2.63
TPSA80.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[(3-bromo-4-methylanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 103251369
4-[(4-bromo-3-chloroanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 107613573
N-[(4-tert-butylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 4789444
4-[(2,5-dimethylanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 103234879
4-[(3-ethoxyanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 103245688
4-[(2,2-dimethylhydrazinyl)methyl]-5-methylfuran-2-carboxylic acid
CID 103260997
2-[4-[(1,3-benzodioxol-5-ylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 66525587
N-[[4-(2-methoxyethoxy)phenyl]methyl]-1,3-benzodioxol-5-amine
CID 39424104
N-(1,3-benzodioxol-5-yl)-5-[(4-methylphenyl)methylamino]pyridine-2-carboxamide
CID 109188826
N-[4-[(4-methylphenyl)methylamino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 112982174
5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103233832
N-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]acetamide
CID 17462314

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-benzodioxol-5-ylamino)methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[(1,3-benzodioxol-5-ylamino)methyl]-5-methylfuran-2-carboxylic acid (CID 103235066) is 4-[(1,3-benzodioxol-5-ylamino)methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[(1,3-benzodioxol-5-ylamino)methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[(1,3-benzodioxol-5-ylamino)methyl]-5-methylfuran-2-carboxylic acid is Cc1oc(C(=O)O)cc1CNc1ccc2c(c1)OCO2.
What is the InChIKey of 4-[(1,3-benzodioxol-5-ylamino)methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is PKBBIUGXNHYSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5/c1-8-9(4-13(20-8)14(16)17)6-15-10-2-3-11-12(5-10)19-7-18-11/h2-5,15H,6-7H2,1H3,(H,16,17).
What are the key properties of 4-[(1,3-benzodioxol-5-ylamino)methyl]-5-methylfuran-2-carboxylic acid?
4-[(1,3-benzodioxol-5-ylamino)methyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 275.26 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-benzodioxol-5-ylamino)methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 103235066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).