3-amino-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)propan-1-one

C13H17NO2 — CID 117312423

IUPAC3-amino-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)propan-1-one
SMILESCC1(C)Cc2cc(C(=O)CCN)ccc2O1
InChIInChI=1S/C13H17NO2/c1-13(2)8-10-7-9(11(15)5-6-14)3-4-12(10)16-13/h3-4,7H,5-6,8,14H2,1-2H3
InChIKeyACZDONJTFQHULT-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.93
Rot. Bonds3

About 3-amino-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)propan-1-one

3-amino-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)propan-1-one (PubChem CID 117312423) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 3-amino-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)propan-1-one.

Molecular Properties

Compound Name3-amino-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)propan-1-one
PubChem CID117312423
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name3-amino-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)propan-1-one
SMILESCC1(C)Cc2cc(C(=O)CCN)ccc2O1
InChIInChI=1S/C13H17NO2/c1-13(2)8-10-7-9(11(15)5-6-14)3-4-12(10)16-13/h3-4,7H,5-6,8,14H2,1-2H3
InChIKeyACZDONJTFQHULT-UHFFFAOYSA-N
XLogP1.93
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)propan-1-one?
The IUPAC name of 3-amino-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)propan-1-one (CID 117312423) is 3-amino-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)propan-1-one.
What is the SMILES notation for 3-amino-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)propan-1-one?
The canonical SMILES for 3-amino-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)propan-1-one is CC1(C)Cc2cc(C(=O)CCN)ccc2O1.
What is the InChIKey of 3-amino-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)propan-1-one?
The InChIKey is ACZDONJTFQHULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-13(2)8-10-7-9(11(15)5-6-14)3-4-12(10)16-13/h3-4,7H,5-6,8,14H2,1-2H3.
What are the key properties of 3-amino-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)propan-1-one?
3-amino-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)propan-1-one has a molecular weight of 219.28 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)propan-1-one is sourced from PubChem (CID 117312423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).