(3-amino-5-methylphenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone

C18H19NO2 — CID 107294587

IUPAC(3-amino-5-methylphenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone
SMILESCc1cc(N)cc(C(=O)c2ccc3c(c2)C(C)(C)CO3)c1
InChIInChI=1S/C18H19NO2/c1-11-6-13(8-14(19)7-11)17(20)12-4-5-16-15(9-12)18(2,3)10-21-16/h4-9H,10,19H2,1-3H3
InChIKeyOCOLYDVVMARPRV-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.48
Rot. Bonds2

About (3-amino-5-methylphenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone

(3-amino-5-methylphenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone (PubChem CID 107294587) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is (3-amino-5-methylphenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone.

Molecular Properties

Compound Name(3-amino-5-methylphenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone
PubChem CID107294587
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name(3-amino-5-methylphenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone
SMILESCc1cc(N)cc(C(=O)c2ccc3c(c2)C(C)(C)CO3)c1
InChIInChI=1S/C18H19NO2/c1-11-6-13(8-14(19)7-11)17(20)12-4-5-16-15(9-12)18(2,3)10-21-16/h4-9H,10,19H2,1-3H3
InChIKeyOCOLYDVVMARPRV-UHFFFAOYSA-N
XLogP3.48
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(4-bromophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone
CID 107293324
(3,3-dimethyl-2H-1-benzofuran-5-yl)-(3-fluoro-4-methylphenyl)methanone
CID 107293306
(3-bromophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone
CID 107293240
(5-bromo-2-methylphenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone
CID 107293289
methyl 3,3-dimethyl-2H-1-benzofuran-5-carboxylate
CID 118098434
methyl 2-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2-oxoacetate
CID 107293835
4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 107293372
cyclooctyl-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone
CID 107293291
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)octan-1-one
CID 107293346
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-3,4,4-trimethylpentan-1-one
CID 107293352
(3,3-dimethyl-2H-1-benzofuran-5-yl)-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methanone
CID 164629598
(3-amino-5-methylphenyl)-(4-propylphenyl)methanone
CID 113396436

Frequently Asked Questions

What is the IUPAC name of (3-amino-5-methylphenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone?
The IUPAC name of (3-amino-5-methylphenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone (CID 107294587) is (3-amino-5-methylphenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone.
What is the SMILES notation for (3-amino-5-methylphenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone?
The canonical SMILES for (3-amino-5-methylphenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone is Cc1cc(N)cc(C(=O)c2ccc3c(c2)C(C)(C)CO3)c1.
What is the InChIKey of (3-amino-5-methylphenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone?
The InChIKey is OCOLYDVVMARPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-11-6-13(8-14(19)7-11)17(20)12-4-5-16-15(9-12)18(2,3)10-21-16/h4-9H,10,19H2,1-3H3.
What are the key properties of (3-amino-5-methylphenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone?
(3-amino-5-methylphenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone has a molecular weight of 281.36 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5-methylphenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone is sourced from PubChem (CID 107294587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).