4-amino-4-(2,2-dimethyl-3H-1-benzofuran-5-yl)butanoic acid

C14H19NO3 — CID 62324698

IUPAC4-amino-4-(2,2-dimethyl-3H-1-benzofuran-5-yl)butanoic acid
SMILESCC1(C)Cc2cc(C(N)CCC(=O)O)ccc2O1
InChIInChI=1S/C14H19NO3/c1-14(2)8-10-7-9(3-5-12(10)18-14)11(15)4-6-13(16)17/h3,5,7,11H,4,6,8,15H2,1-2H3,(H,16,17)
InChIKeyXEWUUSDSVRSDBJ-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.26
Rot. Bonds4

About 4-amino-4-(2,2-dimethyl-3H-1-benzofuran-5-yl)butanoic acid

4-amino-4-(2,2-dimethyl-3H-1-benzofuran-5-yl)butanoic acid (PubChem CID 62324698) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-amino-4-(2,2-dimethyl-3H-1-benzofuran-5-yl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(2,2-dimethyl-3H-1-benzofuran-5-yl)butanoic acid
PubChem CID62324698
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name4-amino-4-(2,2-dimethyl-3H-1-benzofuran-5-yl)butanoic acid
SMILESCC1(C)Cc2cc(C(N)CCC(=O)O)ccc2O1
InChIInChI=1S/C14H19NO3/c1-14(2)8-10-7-9(3-5-12(10)18-14)11(15)4-6-13(16)17/h3,5,7,11H,4,6,8,15H2,1-2H3,(H,16,17)
InChIKeyXEWUUSDSVRSDBJ-UHFFFAOYSA-N
XLogP2.26
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,2-dimethyl-3H-1-benzofuran-5-yl)octan-1-amine
CID 63504906
(4R)-4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanoic acid
CID 28744449
4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanoic acid
CID 43209176
4-amino-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)butanoic acid
CID 116525863
4-amino-4-(2-methyl-2,3-dihydro-1-benzothiophen-5-yl)butanoic acid
CID 117381950
1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methylpentan-1-one
CID 62325780
3-amino-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)propan-1-one
CID 117312423
3-(2,2-dimethyl-3H-1-benzofuran-5-yl)butanal
CID 117311166
(2,2-dimethyl-3H-1-benzofuran-5-yl)-(2,5-dimethylfuran-3-yl)methanamine
CID 62324505
1-[3-(2,2-dimethyl-3H-1-benzofuran-5-yl)phenyl]propan-1-amine
CID 62326891
5-(1-bromo-2-methylpropyl)-2,2-dimethyl-3H-1-benzofuran
CID 63447752
5-amino-5-(1,3-benzodioxol-5-yl)pentanoic acid
CID 82367144

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(2,2-dimethyl-3H-1-benzofuran-5-yl)butanoic acid?
The IUPAC name of 4-amino-4-(2,2-dimethyl-3H-1-benzofuran-5-yl)butanoic acid (CID 62324698) is 4-amino-4-(2,2-dimethyl-3H-1-benzofuran-5-yl)butanoic acid.
What is the SMILES notation for 4-amino-4-(2,2-dimethyl-3H-1-benzofuran-5-yl)butanoic acid?
The canonical SMILES for 4-amino-4-(2,2-dimethyl-3H-1-benzofuran-5-yl)butanoic acid is CC1(C)Cc2cc(C(N)CCC(=O)O)ccc2O1.
What is the InChIKey of 4-amino-4-(2,2-dimethyl-3H-1-benzofuran-5-yl)butanoic acid?
The InChIKey is XEWUUSDSVRSDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-14(2)8-10-7-9(3-5-12(10)18-14)11(15)4-6-13(16)17/h3,5,7,11H,4,6,8,15H2,1-2H3,(H,16,17).
What are the key properties of 4-amino-4-(2,2-dimethyl-3H-1-benzofuran-5-yl)butanoic acid?
4-amino-4-(2,2-dimethyl-3H-1-benzofuran-5-yl)butanoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(2,2-dimethyl-3H-1-benzofuran-5-yl)butanoic acid is sourced from PubChem (CID 62324698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).