4-[4-(pyridin-4-ylmethyl)phenyl]benzene-1,2-diamine

C18H17N3 — CID 46901445

IUPAC4-[4-(pyridin-4-ylmethyl)phenyl]benzene-1,2-diamine
SMILESNc1ccc(-c2ccc(Cc3ccncc3)cc2)cc1N
InChIInChI=1S/C18H17N3/c19-17-6-5-16(12-18(17)20)15-3-1-13(2-4-15)11-14-7-9-21-10-8-14/h1-10,12H,11,19-20H2
InChIKeySRXFPSNWVWAMBL-UHFFFAOYSA-N
MW275.36 g/mol
LogP3.50
Rot. Bonds3

About 4-[4-(pyridin-4-ylmethyl)phenyl]benzene-1,2-diamine

4-[4-(pyridin-4-ylmethyl)phenyl]benzene-1,2-diamine (PubChem CID 46901445) has the molecular formula C18H17N3 and a molecular weight of 275.36 g/mol. Its IUPAC name is 4-[4-(pyridin-4-ylmethyl)phenyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-[4-(pyridin-4-ylmethyl)phenyl]benzene-1,2-diamine
PubChem CID46901445
Molecular FormulaC18H17N3
Molecular Weight275.36 g/mol
Exact Mass275.14
IUPAC Name4-[4-(pyridin-4-ylmethyl)phenyl]benzene-1,2-diamine
SMILESNc1ccc(-c2ccc(Cc3ccncc3)cc2)cc1N
InChIInChI=1S/C18H17N3/c19-17-6-5-16(12-18(17)20)15-3-1-13(2-4-15)11-14-7-9-21-10-8-14/h1-10,12H,11,19-20H2
InChIKeySRXFPSNWVWAMBL-UHFFFAOYSA-N
XLogP3.50
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 53.50
H-Bond Donors ≤ 52
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-[4-(pyridin-4-ylmethyl)phenyl]benzene-1,2-diamine?
The IUPAC name of 4-[4-(pyridin-4-ylmethyl)phenyl]benzene-1,2-diamine (CID 46901445) is 4-[4-(pyridin-4-ylmethyl)phenyl]benzene-1,2-diamine.
What is the SMILES notation for 4-[4-(pyridin-4-ylmethyl)phenyl]benzene-1,2-diamine?
The canonical SMILES for 4-[4-(pyridin-4-ylmethyl)phenyl]benzene-1,2-diamine is Nc1ccc(-c2ccc(Cc3ccncc3)cc2)cc1N.
What is the InChIKey of 4-[4-(pyridin-4-ylmethyl)phenyl]benzene-1,2-diamine?
The InChIKey is SRXFPSNWVWAMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3/c19-17-6-5-16(12-18(17)20)15-3-1-13(2-4-15)11-14-7-9-21-10-8-14/h1-10,12H,11,19-20H2.
What are the key properties of 4-[4-(pyridin-4-ylmethyl)phenyl]benzene-1,2-diamine?
4-[4-(pyridin-4-ylmethyl)phenyl]benzene-1,2-diamine has a molecular weight of 275.36 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(pyridin-4-ylmethyl)phenyl]benzene-1,2-diamine is sourced from PubChem (CID 46901445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).