2-[2-(1-benzofuran-3-yl)ethyl-methylamino]-2-methylpropanoic acid

C15H19NO3 — CID 115128171

IUPAC2-[2-(1-benzofuran-3-yl)ethyl-methylamino]-2-methylpropanoic acid
SMILESCN(CCc1coc2ccccc12)C(C)(C)C(=O)O
InChIInChI=1S/C15H19NO3/c1-15(2,14(17)18)16(3)9-8-11-10-19-13-7-5-4-6-12(11)13/h4-7,10H,8-9H2,1-3H3,(H,17,18)
InChIKeyBEZJUBOKFVFHGP-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.77
Rot. Bonds5

About 2-[2-(1-benzofuran-3-yl)ethyl-methylamino]-2-methylpropanoic acid

2-[2-(1-benzofuran-3-yl)ethyl-methylamino]-2-methylpropanoic acid (PubChem CID 115128171) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-[2-(1-benzofuran-3-yl)ethyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-(1-benzofuran-3-yl)ethyl-methylamino]-2-methylpropanoic acid
PubChem CID115128171
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name2-[2-(1-benzofuran-3-yl)ethyl-methylamino]-2-methylpropanoic acid
SMILESCN(CCc1coc2ccccc12)C(C)(C)C(=O)O
InChIInChI=1S/C15H19NO3/c1-15(2,14(17)18)16(3)9-8-11-10-19-13-7-5-4-6-12(11)13/h4-7,10H,8-9H2,1-3H3,(H,17,18)
InChIKeyBEZJUBOKFVFHGP-UHFFFAOYSA-N
XLogP2.77
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(1-benzofuran-3-yl)ethyl]-1-methylurea
CID 115168716
2-N-[2-(1-benzofuran-3-yl)ethyl]-1-N,2-N,2-trimethylpropane-1,2-diamine
CID 115133037
2-[1-benzofuran-3-ylmethyl(ethyl)amino]-2-methylpropanoic acid
CID 80702675
N-[2-(1-benzofuran-3-yl)ethyl]-N-methyl-2-oxoacetamide
CID 115166767
2-amino-N-[2-(1-benzofuran-3-yl)ethyl]-N-methylacetamide
CID 115151779
2-[2-(2-fluorophenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 115128165
methyl 2-[1-benzofuran-3-ylmethyl(methyl)amino]-2-methylpropanoate
CID 115128507
(2S)-2-amino-3-(1-benzofuran-3-yl)-2-methylpropanoic acid
CID 121229043
5-(1-benzofuran-3-yl)-N-methylpentanehydrazide
CID 116845280
2-(1-benzofuran-3-yl)-N-methyl-N-phenylacetamide
CID 110856943
4-(1-benzofuran-3-yl)-3-methylbutanoic acid
CID 116926807
2-(1-benzofuran-3-yl)-N-benzyl-N-methylacetamide
CID 110851126

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzofuran-3-yl)ethyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[2-(1-benzofuran-3-yl)ethyl-methylamino]-2-methylpropanoic acid (CID 115128171) is 2-[2-(1-benzofuran-3-yl)ethyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-(1-benzofuran-3-yl)ethyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-(1-benzofuran-3-yl)ethyl-methylamino]-2-methylpropanoic acid is CN(CCc1coc2ccccc12)C(C)(C)C(=O)O.
What is the InChIKey of 2-[2-(1-benzofuran-3-yl)ethyl-methylamino]-2-methylpropanoic acid?
The InChIKey is BEZJUBOKFVFHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-15(2,14(17)18)16(3)9-8-11-10-19-13-7-5-4-6-12(11)13/h4-7,10H,8-9H2,1-3H3,(H,17,18).
What are the key properties of 2-[2-(1-benzofuran-3-yl)ethyl-methylamino]-2-methylpropanoic acid?
2-[2-(1-benzofuran-3-yl)ethyl-methylamino]-2-methylpropanoic acid has a molecular weight of 261.32 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzofuran-3-yl)ethyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 115128171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).