3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)propanoic acid

C11H15NO3 — CID 115466058

IUPAC3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)propanoic acid
SMILESO=C(O)CCNC1CCCc2occc21
InChIInChI=1S/C11H15NO3/c13-11(14)4-6-12-9-2-1-3-10-8(9)5-7-15-10/h5,7,9,12H,1-4,6H2,(H,13,14)
InChIKeyVQFSIMJSSCTXLZ-UHFFFAOYSA-N
MW209.24 g/mol
LogP1.72
Rot. Bonds4

About 3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)propanoic acid

3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)propanoic acid (PubChem CID 115466058) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is 3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)propanoic acid.

Molecular Properties

Compound Name3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)propanoic acid
PubChem CID115466058
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)propanoic acid
SMILESO=C(O)CCNC1CCCc2occc21
InChIInChI=1S/C11H15NO3/c13-11(14)4-6-12-9-2-1-3-10-8(9)5-7-15-10/h5,7,9,12H,1-4,6H2,(H,13,14)
InChIKeyVQFSIMJSSCTXLZ-UHFFFAOYSA-N
XLogP1.72
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)butanamide
CID 115466341
4-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]cyclohexane-1-carboxylic acid
CID 104964092
N-(3-methylbutyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 43208271
N-[2-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)ethyl]methanesulfonamide
CID 113315133
4-[2-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)ethyl]phenol
CID 115466423
N-propyl-2-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)acetamide
CID 115466077
N-(2-phenoxyethyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466439
3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propanoic acid
CID 43087276
N,2,2-trimethyl-3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)propanamide
CID 103096687
N-(2,2-difluoroethyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466646
4-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]phenol
CID 43208224
N-(3-piperidin-1-ylpropyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115465990

Frequently Asked Questions

What is the IUPAC name of 3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)propanoic acid?
The IUPAC name of 3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)propanoic acid (CID 115466058) is 3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)propanoic acid.
What is the SMILES notation for 3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)propanoic acid?
The canonical SMILES for 3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)propanoic acid is O=C(O)CCNC1CCCc2occc21.
What is the InChIKey of 3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)propanoic acid?
The InChIKey is VQFSIMJSSCTXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c13-11(14)4-6-12-9-2-1-3-10-8(9)5-7-15-10/h5,7,9,12H,1-4,6H2,(H,13,14).
What are the key properties of 3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)propanoic acid?
3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)propanoic acid has a molecular weight of 209.24 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)propanoic acid is sourced from PubChem (CID 115466058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).