6-(1-anilinoethyl)-2,2-dimethylchromen-7-ol

C19H21NO2 — CID 86576983

IUPAC6-(1-anilinoethyl)-2,2-dimethylchromen-7-ol
SMILESCC(Nc1ccccc1)c1cc2c(cc1O)OC(C)(C)C=C2
InChIInChI=1S/C19H21NO2/c1-13(20-15-7-5-4-6-8-15)16-11-14-9-10-19(2,3)22-18(14)12-17(16)21/h4-13,20-21H,1-3H3
InChIKeyZQCXWAJTCXRZEO-UHFFFAOYSA-N
MW295.38 g/mol
LogP4.75
Rot. Bonds3

About 6-(1-anilinoethyl)-2,2-dimethylchromen-7-ol

6-(1-anilinoethyl)-2,2-dimethylchromen-7-ol (PubChem CID 86576983) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 6-(1-anilinoethyl)-2,2-dimethylchromen-7-ol.

Molecular Properties

Compound Name6-(1-anilinoethyl)-2,2-dimethylchromen-7-ol
PubChem CID86576983
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name6-(1-anilinoethyl)-2,2-dimethylchromen-7-ol
SMILESCC(Nc1ccccc1)c1cc2c(cc1O)OC(C)(C)C=C2
InChIInChI=1S/C19H21NO2/c1-13(20-15-7-5-4-6-8-15)16-11-14-9-10-19(2,3)22-18(14)12-17(16)21/h4-13,20-21H,1-3H3
InChIKeyZQCXWAJTCXRZEO-UHFFFAOYSA-N
XLogP4.75
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1-anilinoethyl)-2,2-dimethylchromen-7-ol?
The IUPAC name of 6-(1-anilinoethyl)-2,2-dimethylchromen-7-ol (CID 86576983) is 6-(1-anilinoethyl)-2,2-dimethylchromen-7-ol.
What is the SMILES notation for 6-(1-anilinoethyl)-2,2-dimethylchromen-7-ol?
The canonical SMILES for 6-(1-anilinoethyl)-2,2-dimethylchromen-7-ol is CC(Nc1ccccc1)c1cc2c(cc1O)OC(C)(C)C=C2.
What is the InChIKey of 6-(1-anilinoethyl)-2,2-dimethylchromen-7-ol?
The InChIKey is ZQCXWAJTCXRZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2/c1-13(20-15-7-5-4-6-8-15)16-11-14-9-10-19(2,3)22-18(14)12-17(16)21/h4-13,20-21H,1-3H3.
What are the key properties of 6-(1-anilinoethyl)-2,2-dimethylchromen-7-ol?
6-(1-anilinoethyl)-2,2-dimethylchromen-7-ol has a molecular weight of 295.38 g/mol, XLogP of 4.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-anilinoethyl)-2,2-dimethylchromen-7-ol is sourced from PubChem (CID 86576983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).