3-[4-(pyridin-4-ylmethyl)phenyl]aniline

C18H16N2 — CID 46901444

IUPAC3-[4-(pyridin-4-ylmethyl)phenyl]aniline
SMILESNc1cccc(-c2ccc(Cc3ccncc3)cc2)c1
InChIInChI=1S/C18H16N2/c19-18-3-1-2-17(13-18)16-6-4-14(5-7-16)12-15-8-10-20-11-9-15/h1-11,13H,12,19H2
InChIKeyMVDKLMQNQSJYHJ-UHFFFAOYSA-N
MW260.34 g/mol
LogP3.92
Rot. Bonds3

About 3-[4-(pyridin-4-ylmethyl)phenyl]aniline

3-[4-(pyridin-4-ylmethyl)phenyl]aniline (PubChem CID 46901444) has the molecular formula C18H16N2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 3-[4-(pyridin-4-ylmethyl)phenyl]aniline.

Molecular Properties

Compound Name3-[4-(pyridin-4-ylmethyl)phenyl]aniline
PubChem CID46901444
Molecular FormulaC18H16N2
Molecular Weight260.34 g/mol
Exact Mass260.13
IUPAC Name3-[4-(pyridin-4-ylmethyl)phenyl]aniline
SMILESNc1cccc(-c2ccc(Cc3ccncc3)cc2)c1
InChIInChI=1S/C18H16N2/c19-18-3-1-2-17(13-18)16-6-4-14(5-7-16)12-15-8-10-20-11-9-15/h1-11,13H,12,19H2
InChIKeyMVDKLMQNQSJYHJ-UHFFFAOYSA-N
XLogP3.92
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 53.92
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 3-[4-(pyridin-4-ylmethyl)phenyl]aniline?
The IUPAC name of 3-[4-(pyridin-4-ylmethyl)phenyl]aniline (CID 46901444) is 3-[4-(pyridin-4-ylmethyl)phenyl]aniline.
What is the SMILES notation for 3-[4-(pyridin-4-ylmethyl)phenyl]aniline?
The canonical SMILES for 3-[4-(pyridin-4-ylmethyl)phenyl]aniline is Nc1cccc(-c2ccc(Cc3ccncc3)cc2)c1.
What is the InChIKey of 3-[4-(pyridin-4-ylmethyl)phenyl]aniline?
The InChIKey is MVDKLMQNQSJYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2/c19-18-3-1-2-17(13-18)16-6-4-14(5-7-16)12-15-8-10-20-11-9-15/h1-11,13H,12,19H2.
What are the key properties of 3-[4-(pyridin-4-ylmethyl)phenyl]aniline?
3-[4-(pyridin-4-ylmethyl)phenyl]aniline has a molecular weight of 260.34 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(pyridin-4-ylmethyl)phenyl]aniline is sourced from PubChem (CID 46901444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).