(5-amino-2,4-dimethylphenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone

C17H16ClNO2 — CID 102707076

IUPAC(5-amino-2,4-dimethylphenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone
SMILESCc1cc(C)c(C(=O)c2cc(Cl)cc3c2OCC3)cc1N
InChIInChI=1S/C17H16ClNO2/c1-9-5-10(2)15(19)8-13(9)16(20)14-7-12(18)6-11-3-4-21-17(11)14/h5-8H,3-4,19H2,1-2H3
InChIKeyQVBPDMQCNIHLPT-UHFFFAOYSA-N
MW301.77 g/mol
LogP3.70
Rot. Bonds2

About (5-amino-2,4-dimethylphenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone

(5-amino-2,4-dimethylphenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone (PubChem CID 102707076) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is (5-amino-2,4-dimethylphenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone.

Molecular Properties

Compound Name(5-amino-2,4-dimethylphenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone
PubChem CID102707076
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name(5-amino-2,4-dimethylphenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone
SMILESCc1cc(C)c(C(=O)c2cc(Cl)cc3c2OCC3)cc1N
InChIInChI=1S/C17H16ClNO2/c1-9-5-10(2)15(19)8-13(9)16(20)14-7-12(18)6-11-3-4-21-17(11)14/h5-8H,3-4,19H2,1-2H3
InChIKeyQVBPDMQCNIHLPT-UHFFFAOYSA-N
XLogP3.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 53.70
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

(3-amino-5-bromo-2-methylphenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone
CID 107874215
(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(2,4,6-trimethylphenyl)methanone
CID 104544697
(4-amino-3-chlorophenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone
CID 104544276
(2-amino-3-chlorophenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone
CID 104544267
(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(3-methylthiophen-2-yl)methanone
CID 113425375
(3-bromo-4-chlorophenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone
CID 107998411
(3-amino-5-bromo-2-methylphenyl)-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methanone
CID 107874214
(5-chloro-2-methylphenyl)-(2,3-dihydro-1-benzofuran-7-yl)methanone
CID 115814244
(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(4,5-dibromothiophen-2-yl)methanone
CID 104544748
(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(3-chloro-4-iodophenyl)methanone
CID 103219837
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-(4-methylphenyl)ethanone
CID 104544807
2-amino-5-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1H-pyrrole-3-carboxamide
CID 58294013

Frequently Asked Questions

What is the IUPAC name of (5-amino-2,4-dimethylphenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone?
The IUPAC name of (5-amino-2,4-dimethylphenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone (CID 102707076) is (5-amino-2,4-dimethylphenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone.
What is the SMILES notation for (5-amino-2,4-dimethylphenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone?
The canonical SMILES for (5-amino-2,4-dimethylphenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone is Cc1cc(C)c(C(=O)c2cc(Cl)cc3c2OCC3)cc1N.
What is the InChIKey of (5-amino-2,4-dimethylphenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone?
The InChIKey is QVBPDMQCNIHLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2/c1-9-5-10(2)15(19)8-13(9)16(20)14-7-12(18)6-11-3-4-21-17(11)14/h5-8H,3-4,19H2,1-2H3.
What are the key properties of (5-amino-2,4-dimethylphenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone?
(5-amino-2,4-dimethylphenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone has a molecular weight of 301.77 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2,4-dimethylphenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone is sourced from PubChem (CID 102707076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).