14-(2-aminoanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one

C21H18N2O — CID 46888481

IUPAC14-(2-aminoanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one
SMILESNc1ccccc1Nc1ccc2c(c1)Cc1ccccc1C(=O)C2
InChIInChI=1S/C21H18N2O/c22-19-7-3-4-8-20(19)23-17-10-9-14-13-21(24)18-6-2-1-5-15(18)11-16(14)12-17/h1-10,12,23H,11,13,22H2
InChIKeyVPUYZOKLYXEYPV-UHFFFAOYSA-N
MW314.39 g/mol
LogP4.34
Rot. Bonds2

About 14-(2-aminoanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one

14-(2-aminoanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one (PubChem CID 46888481) has the molecular formula C21H18N2O and a molecular weight of 314.39 g/mol. Its IUPAC name is 14-(2-aminoanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one.

Molecular Properties

Compound Name14-(2-aminoanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one
PubChem CID46888481
Molecular FormulaC21H18N2O
Molecular Weight314.39 g/mol
Exact Mass314.14
IUPAC Name14-(2-aminoanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one
SMILESNc1ccccc1Nc1ccc2c(c1)Cc1ccccc1C(=O)C2
InChIInChI=1S/C21H18N2O/c22-19-7-3-4-8-20(19)23-17-10-9-14-13-21(24)18-6-2-1-5-15(18)11-16(14)12-17/h1-10,12,23H,11,13,22H2
InChIKeyVPUYZOKLYXEYPV-UHFFFAOYSA-N
XLogP4.34
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 231860
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CID 46887334
N-{2-Fluoro-5-[(5-Oxo-6,7,8,9-Tetrahydro-5h-Benzo[7]annulen-2-Yl)amino]phenyl}benzamide
CID 66557865

Frequently Asked Questions

What is the IUPAC name of 14-(2-aminoanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one?
The IUPAC name of 14-(2-aminoanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one (CID 46888481) is 14-(2-aminoanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one.
What is the SMILES notation for 14-(2-aminoanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one?
The canonical SMILES for 14-(2-aminoanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one is Nc1ccccc1Nc1ccc2c(c1)Cc1ccccc1C(=O)C2.
What is the InChIKey of 14-(2-aminoanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one?
The InChIKey is VPUYZOKLYXEYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O/c22-19-7-3-4-8-20(19)23-17-10-9-14-13-21(24)18-6-2-1-5-15(18)11-16(14)12-17/h1-10,12,23H,11,13,22H2.
What are the key properties of 14-(2-aminoanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one?
14-(2-aminoanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one has a molecular weight of 314.39 g/mol, XLogP of 4.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(2-aminoanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one is sourced from PubChem (CID 46888481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).