4-(1-phenyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)aniline

C22H23N3 — CID 121289160

IUPAC4-(1-phenyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)aniline
SMILESNc1ccc(-c2nnc(-c3ccccc3)c3c2CCCCCC3)cc1
InChIInChI=1S/C22H23N3/c23-18-14-12-17(13-15-18)22-20-11-7-2-1-6-10-19(20)21(24-25-22)16-8-4-3-5-9-16/h3-5,8-9,12-15H,1-2,6-7,10-11,23H2
InChIKeyJOGBQRXBSBUONO-UHFFFAOYSA-N
MW329.45 g/mol
LogP5.05
Rot. Bonds2

About 4-(1-phenyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)aniline

4-(1-phenyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)aniline (PubChem CID 121289160) has the molecular formula C22H23N3 and a molecular weight of 329.45 g/mol. Its IUPAC name is 4-(1-phenyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)aniline.

Molecular Properties

Compound Name4-(1-phenyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)aniline
PubChem CID121289160
Molecular FormulaC22H23N3
Molecular Weight329.45 g/mol
Exact Mass329.19
IUPAC Name4-(1-phenyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)aniline
SMILESNc1ccc(-c2nnc(-c3ccccc3)c3c2CCCCCC3)cc1
InChIInChI=1S/C22H23N3/c23-18-14-12-17(13-15-18)22-20-11-7-2-1-6-10-19(20)21(24-25-22)16-8-4-3-5-9-16/h3-5,8-9,12-15H,1-2,6-7,10-11,23H2
InChIKeyJOGBQRXBSBUONO-UHFFFAOYSA-N
XLogP5.05
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.45
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(1-phenyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)aniline?
The IUPAC name of 4-(1-phenyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)aniline (CID 121289160) is 4-(1-phenyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)aniline.
What is the SMILES notation for 4-(1-phenyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)aniline?
The canonical SMILES for 4-(1-phenyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)aniline is Nc1ccc(-c2nnc(-c3ccccc3)c3c2CCCCCC3)cc1.
What is the InChIKey of 4-(1-phenyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)aniline?
The InChIKey is JOGBQRXBSBUONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3/c23-18-14-12-17(13-15-18)22-20-11-7-2-1-6-10-19(20)21(24-25-22)16-8-4-3-5-9-16/h3-5,8-9,12-15H,1-2,6-7,10-11,23H2.
What are the key properties of 4-(1-phenyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)aniline?
4-(1-phenyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)aniline has a molecular weight of 329.45 g/mol, XLogP of 5.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-phenyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)aniline is sourced from PubChem (CID 121289160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).