2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl-methylamino]-2-methylpropanoic acid

C16H23NO3 — CID 65061234

IUPAC2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl-methylamino]-2-methylpropanoic acid
SMILESCN(Cc1cccc2c1OC(C)(C)C2)C(C)(C)C(=O)O
InChIInChI=1S/C16H23NO3/c1-15(2)9-11-7-6-8-12(13(11)20-15)10-17(5)16(3,4)14(18)19/h6-8H,9-10H2,1-5H3,(H,18,19)
InChIKeyRIYFONIZQCDAGB-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.70
Rot. Bonds4

About 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl-methylamino]-2-methylpropanoic acid

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl-methylamino]-2-methylpropanoic acid (PubChem CID 65061234) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl-methylamino]-2-methylpropanoic acid
PubChem CID65061234
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl-methylamino]-2-methylpropanoic acid
SMILESCN(Cc1cccc2c1OC(C)(C)C2)C(C)(C)C(=O)O
InChIInChI=1S/C16H23NO3/c1-15(2)9-11-7-6-8-12(13(11)20-15)10-17(5)16(3,4)14(18)19/h6-8H,9-10H2,1-5H3,(H,18,19)
InChIKeyRIYFONIZQCDAGB-UHFFFAOYSA-N
XLogP2.70
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,2-dimethyl-3H-1-benzofuran-7-yl)butanoic acid
CID 64507705
(2,2-dimethyl-3H-1-benzofuran-7-yl)methanamine
CID 18525713
1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-methylpropan-2-amine
CID 117313350
(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl carbamate
CID 54471045
(2,2-dimethyl-3H-1-benzofuran-7-yl)-prop-2-enylcarbamic acid
CID 70451992
(2S)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl-methylamino]-2-(3-fluorophenyl)acetamide
CID 97158492
3-(2,2-dimethyl-3,4-dihydrochromen-8-yl)-2,2-dimethylpropanoic acid
CID 117410558
2-acetamido-3-(2,2-dimethyl-3H-1-benzofuran-7-yl)propanoic acid
CID 64509475
2-[(2,3-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 65060982
1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]cyclopropan-1-ol
CID 117311226
N-[2-(2,2-dimethyl-3H-1-benzofuran-7-yl)ethyl]-2-methylpropan-2-amine
CID 64865805
[butyl-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)butyl]amino]sulfanyl-methylcarbamic acid
CID 150420166

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl-methylamino]-2-methylpropanoic acid (CID 65061234) is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl-methylamino]-2-methylpropanoic acid is CN(Cc1cccc2c1OC(C)(C)C2)C(C)(C)C(=O)O.
What is the InChIKey of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl-methylamino]-2-methylpropanoic acid?
The InChIKey is RIYFONIZQCDAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-15(2)9-11-7-6-8-12(13(11)20-15)10-17(5)16(3,4)14(18)19/h6-8H,9-10H2,1-5H3,(H,18,19).
What are the key properties of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl-methylamino]-2-methylpropanoic acid?
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl-methylamino]-2-methylpropanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 65061234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).