5-(2-aminopropyl)-3H-1-benzofuran-2,2-dicarboxylic acid

C13H15NO5 — CID 22106719

IUPAC5-(2-aminopropyl)-3H-1-benzofuran-2,2-dicarboxylic acid
SMILESCC(N)Cc1ccc2c(c1)CC(C(=O)O)(C(=O)O)O2
InChIInChI=1S/C13H15NO5/c1-7(14)4-8-2-3-10-9(5-8)6-13(19-10,11(15)16)12(17)18/h2-3,5,7H,4,6,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyLFVMOWGTVZXGKW-UHFFFAOYSA-N
MW265.26 g/mol
LogP0.42
Rot. Bonds4

About 5-(2-aminopropyl)-3H-1-benzofuran-2,2-dicarboxylic acid

5-(2-aminopropyl)-3H-1-benzofuran-2,2-dicarboxylic acid (PubChem CID 22106719) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 5-(2-aminopropyl)-3H-1-benzofuran-2,2-dicarboxylic acid.

Molecular Properties

Compound Name5-(2-aminopropyl)-3H-1-benzofuran-2,2-dicarboxylic acid
PubChem CID22106719
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name5-(2-aminopropyl)-3H-1-benzofuran-2,2-dicarboxylic acid
SMILESCC(N)Cc1ccc2c(c1)CC(C(=O)O)(C(=O)O)O2
InChIInChI=1S/C13H15NO5/c1-7(14)4-8-2-3-10-9(5-8)6-13(19-10,11(15)16)12(17)18/h2-3,5,7H,4,6,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyLFVMOWGTVZXGKW-UHFFFAOYSA-N
XLogP0.42
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-dimethyl-3H-1-benzofuran-6-yl)propan-2-amine
CID 117294068
2-amino-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propanoic acid
CID 117376321
(3S)-3-amino-4-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)butan-2-one
CID 159367838
(2R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)propan-2-amine
CID 133082521
2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-3-methylbutanoic acid
CID 63271115
2-amino-3-(2,2-dimethyl-3H-1-benzofuran-6-yl)propanoic acid
CID 82389430
6-(2-aminopropyl)-3,4-dihydro-1H-quinolin-2-one
CID 82190762
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]hydroxylamine
CID 82684913
5-[(2R)-2-hydroxypropyl]-1,3-benzodioxole-2,2-dicarboxylic acid
CID 139706179
2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-N-methylpropanamide
CID 63270938
2-[2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]ethoxy]acetamide
CID 106235576
2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetic acid
CID 110161305

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminopropyl)-3H-1-benzofuran-2,2-dicarboxylic acid?
The IUPAC name of 5-(2-aminopropyl)-3H-1-benzofuran-2,2-dicarboxylic acid (CID 22106719) is 5-(2-aminopropyl)-3H-1-benzofuran-2,2-dicarboxylic acid.
What is the SMILES notation for 5-(2-aminopropyl)-3H-1-benzofuran-2,2-dicarboxylic acid?
The canonical SMILES for 5-(2-aminopropyl)-3H-1-benzofuran-2,2-dicarboxylic acid is CC(N)Cc1ccc2c(c1)CC(C(=O)O)(C(=O)O)O2.
What is the InChIKey of 5-(2-aminopropyl)-3H-1-benzofuran-2,2-dicarboxylic acid?
The InChIKey is LFVMOWGTVZXGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-7(14)4-8-2-3-10-9(5-8)6-13(19-10,11(15)16)12(17)18/h2-3,5,7H,4,6,14H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 5-(2-aminopropyl)-3H-1-benzofuran-2,2-dicarboxylic acid?
5-(2-aminopropyl)-3H-1-benzofuran-2,2-dicarboxylic acid has a molecular weight of 265.26 g/mol, XLogP of 0.42, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminopropyl)-3H-1-benzofuran-2,2-dicarboxylic acid is sourced from PubChem (CID 22106719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).