4-[(7-methoxy-1-benzofuran-2-yl)methylamino]butanoic acid

C14H17NO4 — CID 60782962

IUPAC4-[(7-methoxy-1-benzofuran-2-yl)methylamino]butanoic acid
SMILESCOc1cccc2cc(CNCCCC(=O)O)oc12
InChIInChI=1S/C14H17NO4/c1-18-12-5-2-4-10-8-11(19-14(10)12)9-15-7-3-6-13(16)17/h2,4-5,8,15H,3,6-7,9H2,1H3,(H,16,17)
InChIKeyZSHWXPRKTFMWLZ-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.40
Rot. Bonds7

About 4-[(7-methoxy-1-benzofuran-2-yl)methylamino]butanoic acid

4-[(7-methoxy-1-benzofuran-2-yl)methylamino]butanoic acid (PubChem CID 60782962) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 4-[(7-methoxy-1-benzofuran-2-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(7-methoxy-1-benzofuran-2-yl)methylamino]butanoic acid
PubChem CID60782962
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name4-[(7-methoxy-1-benzofuran-2-yl)methylamino]butanoic acid
SMILESCOc1cccc2cc(CNCCCC(=O)O)oc12
InChIInChI=1S/C14H17NO4/c1-18-12-5-2-4-10-8-11(19-14(10)12)9-15-7-3-6-13(16)17/h2,4-5,8,15H,3,6-7,9H2,1H3,(H,16,17)
InChIKeyZSHWXPRKTFMWLZ-UHFFFAOYSA-N
XLogP2.40
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(7-methoxy-1-benzofuran-2-yl)methylamino]-N,N-dimethylpropanamide
CID 60925397
N'-[(7-methoxy-1-benzofuran-2-yl)methyl]ethane-1,2-diamine
CID 19886076
methyl 2-[(7-methoxy-1-benzofuran-2-yl)methylamino]acetate
CID 43756848
N-[2-[(7-methoxy-1-benzofuran-2-yl)methylamino]ethyl]methanesulfonamide
CID 43771801
2-butoxy-N-[(7-methoxy-1-benzofuran-2-yl)methyl]ethanamine
CID 61169329
1-cyclopentyl-N-[(7-methoxy-1-benzofuran-2-yl)methyl]methanamine
CID 43432532
N-methoxy-1-(7-methoxy-1-benzofuran-2-yl)methanamine
CID 82707164
1-[(7-methoxy-1-benzofuran-2-yl)methylamino]-3-methylbutan-2-ol
CID 115630665
2-(3-fluorophenyl)-N-[(7-methoxy-1-benzofuran-2-yl)methyl]ethanamine
CID 55410255
2-(1H-imidazol-5-yl)-N-[(7-methoxy-1-benzofuran-2-yl)methyl]ethanamine
CID 64988267
methyl 2-[(7-methoxy-1-benzofuran-2-yl)methylamino]-3-methylbutanoate
CID 60781620
1-[(7-methoxy-1-benzofuran-2-yl)methylamino]pentan-2-ol
CID 115623289

Frequently Asked Questions

What is the IUPAC name of 4-[(7-methoxy-1-benzofuran-2-yl)methylamino]butanoic acid?
The IUPAC name of 4-[(7-methoxy-1-benzofuran-2-yl)methylamino]butanoic acid (CID 60782962) is 4-[(7-methoxy-1-benzofuran-2-yl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(7-methoxy-1-benzofuran-2-yl)methylamino]butanoic acid?
The canonical SMILES for 4-[(7-methoxy-1-benzofuran-2-yl)methylamino]butanoic acid is COc1cccc2cc(CNCCCC(=O)O)oc12.
What is the InChIKey of 4-[(7-methoxy-1-benzofuran-2-yl)methylamino]butanoic acid?
The InChIKey is ZSHWXPRKTFMWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-18-12-5-2-4-10-8-11(19-14(10)12)9-15-7-3-6-13(16)17/h2,4-5,8,15H,3,6-7,9H2,1H3,(H,16,17).
What are the key properties of 4-[(7-methoxy-1-benzofuran-2-yl)methylamino]butanoic acid?
4-[(7-methoxy-1-benzofuran-2-yl)methylamino]butanoic acid has a molecular weight of 263.29 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-methoxy-1-benzofuran-2-yl)methylamino]butanoic acid is sourced from PubChem (CID 60782962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).