2-[5-(4-tert-butylphenyl)naphthalen-2-yl]aniline

C26H25N — CID 71579531

IUPAC2-[5-(4-tert-butylphenyl)naphthalen-2-yl]aniline
SMILESCC(C)(C)c1ccc(-c2cccc3cc(-c4ccccc4N)ccc23)cc1
InChIInChI=1S/C26H25N/c1-26(2,3)21-14-11-18(12-15-21)22-9-6-7-19-17-20(13-16-23(19)22)24-8-4-5-10-25(24)27/h4-17H,27H2,1-3H3
InChIKeyOOLVCWSMNREBHF-UHFFFAOYSA-N
MW351.49 g/mol
LogP7.05
Rot. Bonds2

About 2-[5-(4-tert-butylphenyl)naphthalen-2-yl]aniline

2-[5-(4-tert-butylphenyl)naphthalen-2-yl]aniline (PubChem CID 71579531) has the molecular formula C26H25N and a molecular weight of 351.49 g/mol. Its IUPAC name is 2-[5-(4-tert-butylphenyl)naphthalen-2-yl]aniline.

Molecular Properties

Compound Name2-[5-(4-tert-butylphenyl)naphthalen-2-yl]aniline
PubChem CID71579531
Molecular FormulaC26H25N
Molecular Weight351.49 g/mol
Exact Mass351.20
IUPAC Name2-[5-(4-tert-butylphenyl)naphthalen-2-yl]aniline
SMILESCC(C)(C)c1ccc(-c2cccc3cc(-c4ccccc4N)ccc23)cc1
InChIInChI=1S/C26H25N/c1-26(2,3)21-14-11-18(12-15-21)22-9-6-7-19-17-20(13-16-23(19)22)24-8-4-5-10-25(24)27/h4-17H,27H2,1-3H3
InChIKeyOOLVCWSMNREBHF-UHFFFAOYSA-N
XLogP7.05
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.49
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[5-(4-tert-butylphenyl)naphthalen-2-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 2-[5-(4-tert-butylphenyl)naphthalen-2-yl]aniline?
The IUPAC name of 2-[5-(4-tert-butylphenyl)naphthalen-2-yl]aniline (CID 71579531) is 2-[5-(4-tert-butylphenyl)naphthalen-2-yl]aniline.
What is the SMILES notation for 2-[5-(4-tert-butylphenyl)naphthalen-2-yl]aniline?
The canonical SMILES for 2-[5-(4-tert-butylphenyl)naphthalen-2-yl]aniline is CC(C)(C)c1ccc(-c2cccc3cc(-c4ccccc4N)ccc23)cc1.
What is the InChIKey of 2-[5-(4-tert-butylphenyl)naphthalen-2-yl]aniline?
The InChIKey is OOLVCWSMNREBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N/c1-26(2,3)21-14-11-18(12-15-21)22-9-6-7-19-17-20(13-16-23(19)22)24-8-4-5-10-25(24)27/h4-17H,27H2,1-3H3.
What are the key properties of 2-[5-(4-tert-butylphenyl)naphthalen-2-yl]aniline?
2-[5-(4-tert-butylphenyl)naphthalen-2-yl]aniline has a molecular weight of 351.49 g/mol, XLogP of 7.05, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-tert-butylphenyl)naphthalen-2-yl]aniline is sourced from PubChem (CID 71579531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).