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

C15H19NO3 — CID 115250348

IUPAC2-[(1-benzofuran-3-ylmethylamino)methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNCc1coc2ccccc12)C(=O)O
InChIInChI=1S/C15H19NO3/c1-10(2)13(15(17)18)8-16-7-11-9-19-14-6-4-3-5-12(11)14/h3-6,9-10,13,16H,7-8H2,1-2H3,(H,17,18)
InChIKeyYNYNFXPKZOCFFI-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.88
Rot. Bonds6

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

2-[(1-benzofuran-3-ylmethylamino)methyl]-3-methylbutanoic acid (PubChem CID 115250348) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-[(1-benzofuran-3-ylmethylamino)methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(1-benzofuran-3-ylmethylamino)methyl]-3-methylbutanoic acid
PubChem CID115250348
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name2-[(1-benzofuran-3-ylmethylamino)methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNCc1coc2ccccc12)C(=O)O
InChIInChI=1S/C15H19NO3/c1-10(2)13(15(17)18)8-16-7-11-9-19-14-6-4-3-5-12(11)14/h3-6,9-10,13,16H,7-8H2,1-2H3,(H,17,18)
InChIKeyYNYNFXPKZOCFFI-UHFFFAOYSA-N
XLogP2.88
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1-benzofuran-3-ylmethylamino)-2-methyl-4-oxobutanoic acid
CID 115165103
1-(1-benzofuran-3-yl)-3-methylbutan-2-one
CID 164836556
2-(1-benzofuran-3-ylmethylcarbamoyl)butanoic acid
CID 115185994
(2S)-3-(1-benzofuran-3-yl)-2-(methylamino)propanoic acid
CID 172529455
4-(1-benzofuran-3-yl)-3-methylbutanoic acid
CID 116926807
N'-(1-benzofuran-3-ylmethyl)-2-ethylpropane-1,3-diamine
CID 115251519
3-[(1-benzofuran-3-ylmethylamino)methyl]hexan-1-ol
CID 103826324
1-(1-benzofuran-3-ylmethyl)-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea
CID 75377076
3-[1-benzofuran-3-ylmethylcarbamoyl(methyl)amino]-2-methylpropanoic acid
CID 122002286
3-methyl-2-[[(2,3,4-trimethylphenyl)methylamino]methyl]butanoic acid
CID 115250349
3-(1-benzofuran-3-ylmethylamino)butanamide
CID 115677058
methyl 2-[[2-(1-benzofuran-3-yl)acetyl]amino]propanoate
CID 110485821

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzofuran-3-ylmethylamino)methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(1-benzofuran-3-ylmethylamino)methyl]-3-methylbutanoic acid (CID 115250348) is 2-[(1-benzofuran-3-ylmethylamino)methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(1-benzofuran-3-ylmethylamino)methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(1-benzofuran-3-ylmethylamino)methyl]-3-methylbutanoic acid is CC(C)C(CNCc1coc2ccccc12)C(=O)O.
What is the InChIKey of 2-[(1-benzofuran-3-ylmethylamino)methyl]-3-methylbutanoic acid?
The InChIKey is YNYNFXPKZOCFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-10(2)13(15(17)18)8-16-7-11-9-19-14-6-4-3-5-12(11)14/h3-6,9-10,13,16H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[(1-benzofuran-3-ylmethylamino)methyl]-3-methylbutanoic acid?
2-[(1-benzofuran-3-ylmethylamino)methyl]-3-methylbutanoic acid has a molecular weight of 261.32 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzofuran-3-ylmethylamino)methyl]-3-methylbutanoic acid is sourced from PubChem (CID 115250348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).