4-(3,4-dihydro-1H-isochromen-1-yl)aniline

C15H15NO — CID 12943544

IUPAC4-(3,4-dihydro-1H-isochromen-1-yl)aniline
SMILESNc1ccc(C2OCCc3ccccc32)cc1
InChIInChI=1S/C15H15NO/c16-13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-17-15/h1-8,15H,9-10,16H2
InChIKeyMULCWBNXWABNJA-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.93
Rot. Bonds1

About 4-(3,4-dihydro-1H-isochromen-1-yl)aniline

4-(3,4-dihydro-1H-isochromen-1-yl)aniline (PubChem CID 12943544) has the molecular formula C15H15NO and a molecular weight of 225.29 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isochromen-1-yl)aniline.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isochromen-1-yl)aniline
PubChem CID12943544
Molecular FormulaC15H15NO
Molecular Weight225.29 g/mol
Exact Mass225.12
IUPAC Name4-(3,4-dihydro-1H-isochromen-1-yl)aniline
SMILESNc1ccc(C2OCCc3ccccc32)cc1
InChIInChI=1S/C15H15NO/c16-13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-17-15/h1-8,15H,9-10,16H2
InChIKeyMULCWBNXWABNJA-UHFFFAOYSA-N
XLogP2.93
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isochromen-1-yl)aniline?
The IUPAC name of 4-(3,4-dihydro-1H-isochromen-1-yl)aniline (CID 12943544) is 4-(3,4-dihydro-1H-isochromen-1-yl)aniline.
What is the SMILES notation for 4-(3,4-dihydro-1H-isochromen-1-yl)aniline?
The canonical SMILES for 4-(3,4-dihydro-1H-isochromen-1-yl)aniline is Nc1ccc(C2OCCc3ccccc32)cc1.
What is the InChIKey of 4-(3,4-dihydro-1H-isochromen-1-yl)aniline?
The InChIKey is MULCWBNXWABNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO/c16-13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-17-15/h1-8,15H,9-10,16H2.
What are the key properties of 4-(3,4-dihydro-1H-isochromen-1-yl)aniline?
4-(3,4-dihydro-1H-isochromen-1-yl)aniline has a molecular weight of 225.29 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isochromen-1-yl)aniline is sourced from PubChem (CID 12943544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).