2-amino-6-(1-benzofuran-3-yl)hexanoic acid

C14H17NO3 — CID 112518542

IUPAC2-amino-6-(1-benzofuran-3-yl)hexanoic acid
SMILESNC(CCCCc1coc2ccccc12)C(=O)O
InChIInChI=1S/C14H17NO3/c15-12(14(16)17)7-3-1-5-10-9-18-13-8-4-2-6-11(10)13/h2,4,6,8-9,12H,1,3,5,7,15H2,(H,16,17)
InChIKeyMHTIJHZJMOWGPV-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.56
Rot. Bonds6

About 2-amino-6-(1-benzofuran-3-yl)hexanoic acid

2-amino-6-(1-benzofuran-3-yl)hexanoic acid (PubChem CID 112518542) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-amino-6-(1-benzofuran-3-yl)hexanoic acid.

Molecular Properties

Compound Name2-amino-6-(1-benzofuran-3-yl)hexanoic acid
PubChem CID112518542
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-amino-6-(1-benzofuran-3-yl)hexanoic acid
SMILESNC(CCCCc1coc2ccccc12)C(=O)O
InChIInChI=1S/C14H17NO3/c15-12(14(16)17)7-3-1-5-10-9-18-13-8-4-2-6-11(10)13/h2,4,6,8-9,12H,1,3,5,7,15H2,(H,16,17)
InChIKeyMHTIJHZJMOWGPV-UHFFFAOYSA-N
XLogP2.56
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1-benzofuran-3-yl)butanehydrazide
CID 116843663
10-(1-benzofuran-3-yl)decan-1-amine
CID 152675893
2-amino-3-(1-benzofuran-3-yl)propanamide
CID 116850913
5-(1-benzofuran-3-yl)-N-methylpentanehydrazide
CID 116845280
4-(1-benzofuran-3-yl)butane-1-sulfonic acid
CID 18415274
2-amino-7-phenylheptanoic acid
CID 85132413
10-(1-benzofuran-3-yl)decane-1-sulfonic acid
CID 18415200
2-amino-N-(1-benzofuran-3-ylmethyl)-3-hydroxy-N-methylpropanamide
CID 115180017
2-amino-5-(2-bromophenyl)pentanoic acid
CID 83664407
2-amino-3-(1-benzofuran-3-yl)-N-methylpropanehydrazide
CID 116849154
1-(1-benzofuran-3-yl)-3-methylbutan-2-one
CID 164836556
3-(6-methoxyhexyl)-1-benzofuran
CID 67274703

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(1-benzofuran-3-yl)hexanoic acid?
The IUPAC name of 2-amino-6-(1-benzofuran-3-yl)hexanoic acid (CID 112518542) is 2-amino-6-(1-benzofuran-3-yl)hexanoic acid.
What is the SMILES notation for 2-amino-6-(1-benzofuran-3-yl)hexanoic acid?
The canonical SMILES for 2-amino-6-(1-benzofuran-3-yl)hexanoic acid is NC(CCCCc1coc2ccccc12)C(=O)O.
What is the InChIKey of 2-amino-6-(1-benzofuran-3-yl)hexanoic acid?
The InChIKey is MHTIJHZJMOWGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c15-12(14(16)17)7-3-1-5-10-9-18-13-8-4-2-6-11(10)13/h2,4,6,8-9,12H,1,3,5,7,15H2,(H,16,17).
What are the key properties of 2-amino-6-(1-benzofuran-3-yl)hexanoic acid?
2-amino-6-(1-benzofuran-3-yl)hexanoic acid has a molecular weight of 247.29 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(1-benzofuran-3-yl)hexanoic acid is sourced from PubChem (CID 112518542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).