3-[3-[(1-benzofuran-2-ylmethylamino)methyl]phenyl]propanoic acid

C19H19NO3 — CID 18376227

IUPAC3-[3-[(1-benzofuran-2-ylmethylamino)methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(CNCc2cc3ccccc3o2)c1
InChIInChI=1S/C19H19NO3/c21-19(22)9-8-14-4-3-5-15(10-14)12-20-13-17-11-16-6-1-2-7-18(16)23-17/h1-7,10-11,20H,8-9,12-13H2,(H,21,22)
InChIKeyIKLIDJREJVMEQV-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.74
Rot. Bonds7

About 3-[3-[(1-benzofuran-2-ylmethylamino)methyl]phenyl]propanoic acid

3-[3-[(1-benzofuran-2-ylmethylamino)methyl]phenyl]propanoic acid (PubChem CID 18376227) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 3-[3-[(1-benzofuran-2-ylmethylamino)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(1-benzofuran-2-ylmethylamino)methyl]phenyl]propanoic acid
PubChem CID18376227
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name3-[3-[(1-benzofuran-2-ylmethylamino)methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(CNCc2cc3ccccc3o2)c1
InChIInChI=1S/C19H19NO3/c21-19(22)9-8-14-4-3-5-15(10-14)12-20-13-17-11-16-6-1-2-7-18(16)23-17/h1-7,10-11,20H,8-9,12-13H2,(H,21,22)
InChIKeyIKLIDJREJVMEQV-UHFFFAOYSA-N
XLogP3.74
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[[3-(1-benzofuran-2-yl)propanoylamino]methyl]phenyl]propanoic acid
CID 167847200
4-[3-[(benzylamino)methyl]phenyl]butanoic acid
CID 70047814
N-(1-benzofuran-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 86994462
4-[(1-benzofuran-2-ylmethylamino)methyl]cyclohexane-1-carboxylic acid
CID 79530100
3-(1-benzofuran-2-ylmethyl)-1-benzyl-1-(2-hydroxyethyl)urea
CID 110896623
ethyl 3-(1-benzofuran-2-ylmethylamino)propanoate
CID 53397244
N-[4-(1-benzofuran-2-ylmethylamino)butyl]benzamide
CID 139655415
3-[1-benzofuran-2-ylmethyl(ethyl)amino]propanoic acid
CID 65062614
N-(1-benzofuran-2-ylmethyl)-1-thiophen-2-ylmethanamine
CID 28669225
3-[2-[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]ethyl]benzoic acid
CID 167945324
1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111135129
3-[[1-benzofuran-2-ylmethyl(methyl)carbamoyl]amino]propanoic acid
CID 122018707

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1-benzofuran-2-ylmethylamino)methyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[(1-benzofuran-2-ylmethylamino)methyl]phenyl]propanoic acid (CID 18376227) is 3-[3-[(1-benzofuran-2-ylmethylamino)methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[(1-benzofuran-2-ylmethylamino)methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[(1-benzofuran-2-ylmethylamino)methyl]phenyl]propanoic acid is O=C(O)CCc1cccc(CNCc2cc3ccccc3o2)c1.
What is the InChIKey of 3-[3-[(1-benzofuran-2-ylmethylamino)methyl]phenyl]propanoic acid?
The InChIKey is IKLIDJREJVMEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c21-19(22)9-8-14-4-3-5-15(10-14)12-20-13-17-11-16-6-1-2-7-18(16)23-17/h1-7,10-11,20H,8-9,12-13H2,(H,21,22).
What are the key properties of 3-[3-[(1-benzofuran-2-ylmethylamino)methyl]phenyl]propanoic acid?
3-[3-[(1-benzofuran-2-ylmethylamino)methyl]phenyl]propanoic acid has a molecular weight of 309.37 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1-benzofuran-2-ylmethylamino)methyl]phenyl]propanoic acid is sourced from PubChem (CID 18376227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).