2-amino-1-(4-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)propan-1-one

C13H16ClNO2 — CID 117097034

IUPAC2-amino-1-(4-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)propan-1-one
SMILESCC(N)C(=O)c1ccc2c(c1Cl)CC(C)(C)O2
InChIInChI=1S/C13H16ClNO2/c1-7(15)12(16)8-4-5-10-9(11(8)14)6-13(2,3)17-10/h4-5,7H,6,15H2,1-3H3
InChIKeyJOCPOJJKLKLCCI-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.58
Rot. Bonds2

About 2-amino-1-(4-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)propan-1-one

2-amino-1-(4-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)propan-1-one (PubChem CID 117097034) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 2-amino-1-(4-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)propan-1-one.

Molecular Properties

Compound Name2-amino-1-(4-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)propan-1-one
PubChem CID117097034
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name2-amino-1-(4-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)propan-1-one
SMILESCC(N)C(=O)c1ccc2c(c1Cl)CC(C)(C)O2
InChIInChI=1S/C13H16ClNO2/c1-7(15)12(16)8-4-5-10-9(11(8)14)6-13(2,3)17-10/h4-5,7H,6,15H2,1-3H3
InChIKeyJOCPOJJKLKLCCI-UHFFFAOYSA-N
XLogP2.58
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid
CID 117097205
2-(4-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)ethanamine
CID 117097115
2-amino-1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propan-1-one
CID 84696853
2,2-dimethyl-3H-1-benzofuran-4-carboxamide
CID 86668248
1-(4-acetyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-2-aminopropan-1-one
CID 82340631
methyl 5-chloro-2,2-dimethyl-3H-1-benzofuran-4-carboxylate
CID 58566507
(5-chloro-2,2-dimethyl-3H-1-benzofuran-4-yl)methanol
CID 58566665
2-amino-1-(3-chloro-2-hydroxy-4-methylphenyl)propan-1-one
CID 82613244
2-amino-1-(4-methyl-1,3-benzodioxol-5-yl)propan-1-one
CID 84674987
N'-tert-butyl-N'-(3,5-dichlorobenzoyl)-2,2,4-trimethyl-3H-1-benzofuran-5-carbohydrazide
CID 42597330
1-(4-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl)ethanone
CID 121003381
2,2-dimethyl-4-propan-2-yl-3H-1-benzofuran
CID 123856255

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)propan-1-one?
The IUPAC name of 2-amino-1-(4-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)propan-1-one (CID 117097034) is 2-amino-1-(4-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)propan-1-one.
What is the SMILES notation for 2-amino-1-(4-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)propan-1-one?
The canonical SMILES for 2-amino-1-(4-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)propan-1-one is CC(N)C(=O)c1ccc2c(c1Cl)CC(C)(C)O2.
What is the InChIKey of 2-amino-1-(4-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)propan-1-one?
The InChIKey is JOCPOJJKLKLCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-7(15)12(16)8-4-5-10-9(11(8)14)6-13(2,3)17-10/h4-5,7H,6,15H2,1-3H3.
What are the key properties of 2-amino-1-(4-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)propan-1-one?
2-amino-1-(4-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)propan-1-one has a molecular weight of 253.73 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)propan-1-one is sourced from PubChem (CID 117097034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).