4-(3-phenyl-1,8a-dihydronaphthalen-1-yl)aniline

C22H19N — CID 166997537

IUPAC4-(3-phenyl-1,8a-dihydronaphthalen-1-yl)aniline
SMILESNc1ccc(C2C=C(c3ccccc3)C=C3C=CC=CC32)cc1
InChIInChI=1S/C22H19N/c23-20-12-10-17(11-13-20)22-15-19(16-6-2-1-3-7-16)14-18-8-4-5-9-21(18)22/h1-15,21-22H,23H2
InChIKeyPHTSNASEENYROC-UHFFFAOYSA-N
MW297.40 g/mol
LogP5.12
Rot. Bonds2

About 4-(3-phenyl-1,8a-dihydronaphthalen-1-yl)aniline

4-(3-phenyl-1,8a-dihydronaphthalen-1-yl)aniline (PubChem CID 166997537) has the molecular formula C22H19N and a molecular weight of 297.40 g/mol. Its IUPAC name is 4-(3-phenyl-1,8a-dihydronaphthalen-1-yl)aniline.

Molecular Properties

Compound Name4-(3-phenyl-1,8a-dihydronaphthalen-1-yl)aniline
PubChem CID166997537
Molecular FormulaC22H19N
Molecular Weight297.40 g/mol
Exact Mass297.15
IUPAC Name4-(3-phenyl-1,8a-dihydronaphthalen-1-yl)aniline
SMILESNc1ccc(C2C=C(c3ccccc3)C=C3C=CC=CC32)cc1
InChIInChI=1S/C22H19N/c23-20-12-10-17(11-13-20)22-15-19(16-6-2-1-3-7-16)14-18-8-4-5-9-21(18)22/h1-15,21-22H,23H2
InChIKeyPHTSNASEENYROC-UHFFFAOYSA-N
XLogP5.12
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.40
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(3-phenyl-1,8a-dihydronaphthalen-1-yl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-phenyl-1,8a-dihydronaphthalen-1-yl)aniline?
The IUPAC name of 4-(3-phenyl-1,8a-dihydronaphthalen-1-yl)aniline (CID 166997537) is 4-(3-phenyl-1,8a-dihydronaphthalen-1-yl)aniline.
What is the SMILES notation for 4-(3-phenyl-1,8a-dihydronaphthalen-1-yl)aniline?
The canonical SMILES for 4-(3-phenyl-1,8a-dihydronaphthalen-1-yl)aniline is Nc1ccc(C2C=C(c3ccccc3)C=C3C=CC=CC32)cc1.
What is the InChIKey of 4-(3-phenyl-1,8a-dihydronaphthalen-1-yl)aniline?
The InChIKey is PHTSNASEENYROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N/c23-20-12-10-17(11-13-20)22-15-19(16-6-2-1-3-7-16)14-18-8-4-5-9-21(18)22/h1-15,21-22H,23H2.
What are the key properties of 4-(3-phenyl-1,8a-dihydronaphthalen-1-yl)aniline?
4-(3-phenyl-1,8a-dihydronaphthalen-1-yl)aniline has a molecular weight of 297.40 g/mol, XLogP of 5.12, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenyl-1,8a-dihydronaphthalen-1-yl)aniline is sourced from PubChem (CID 166997537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).