4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]benzene-1,2-diamine

C21H21N3 — CID 46854759

IUPAC4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]benzene-1,2-diamine
SMILESCC(C)=C(c1ccncc1)c1ccc(-c2ccc(N)c(N)c2)cc1
InChIInChI=1S/C21H21N3/c1-14(2)21(17-9-11-24-12-10-17)16-5-3-15(4-6-16)18-7-8-19(22)20(23)13-18/h3-13H,22-23H2,1-2H3
InChIKeyGHOBTHCFQZXIBK-UHFFFAOYSA-N
MW315.42 g/mol
LogP4.75
Rot. Bonds3

About 4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]benzene-1,2-diamine

4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]benzene-1,2-diamine (PubChem CID 46854759) has the molecular formula C21H21N3 and a molecular weight of 315.42 g/mol. Its IUPAC name is 4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]benzene-1,2-diamine
PubChem CID46854759
Molecular FormulaC21H21N3
Molecular Weight315.42 g/mol
Exact Mass315.17
IUPAC Name4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]benzene-1,2-diamine
SMILESCC(C)=C(c1ccncc1)c1ccc(-c2ccc(N)c(N)c2)cc1
InChIInChI=1S/C21H21N3/c1-14(2)21(17-9-11-24-12-10-17)16-5-3-15(4-6-16)18-7-8-19(22)20(23)13-18/h3-13H,22-23H2,1-2H3
InChIKeyGHOBTHCFQZXIBK-UHFFFAOYSA-N
XLogP4.75
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 54.75
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-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]benzene-1,2-diamine?
The IUPAC name of 4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]benzene-1,2-diamine (CID 46854759) is 4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]benzene-1,2-diamine.
What is the SMILES notation for 4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]benzene-1,2-diamine?
The canonical SMILES for 4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]benzene-1,2-diamine is CC(C)=C(c1ccncc1)c1ccc(-c2ccc(N)c(N)c2)cc1.
What is the InChIKey of 4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]benzene-1,2-diamine?
The InChIKey is GHOBTHCFQZXIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3/c1-14(2)21(17-9-11-24-12-10-17)16-5-3-15(4-6-16)18-7-8-19(22)20(23)13-18/h3-13H,22-23H2,1-2H3.
What are the key properties of 4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]benzene-1,2-diamine?
4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]benzene-1,2-diamine has a molecular weight of 315.42 g/mol, XLogP of 4.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]benzene-1,2-diamine is sourced from PubChem (CID 46854759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).