3-[(E)-3-cyclopropyl-1-pyridin-3-ylprop-1-enyl]aniline

C17H18N2 — CID 126665781

IUPAC3-[(E)-3-cyclopropyl-1-pyridin-3-ylprop-1-enyl]aniline
SMILESNc1cccc(/C(=C\CC2CC2)c2cccnc2)c1
InChIInChI=1S/C17H18N2/c18-16-5-1-3-14(11-16)17(9-8-13-6-7-13)15-4-2-10-19-12-15/h1-5,9-13H,6-8,18H2/b17-9+
InChIKeyGLAMOJUSMHWPFN-RQZCQDPDSA-N
MW250.35 g/mol
LogP3.90
Rot. Bonds4

About 3-[(E)-3-cyclopropyl-1-pyridin-3-ylprop-1-enyl]aniline

3-[(E)-3-cyclopropyl-1-pyridin-3-ylprop-1-enyl]aniline (PubChem CID 126665781) has the molecular formula C17H18N2 and a molecular weight of 250.35 g/mol. Its IUPAC name is 3-[(E)-3-cyclopropyl-1-pyridin-3-ylprop-1-enyl]aniline.

Molecular Properties

Compound Name3-[(E)-3-cyclopropyl-1-pyridin-3-ylprop-1-enyl]aniline
PubChem CID126665781
Molecular FormulaC17H18N2
Molecular Weight250.35 g/mol
Exact Mass250.15
IUPAC Name3-[(E)-3-cyclopropyl-1-pyridin-3-ylprop-1-enyl]aniline
SMILESNc1cccc(/C(=C\CC2CC2)c2cccnc2)c1
InChIInChI=1S/C17H18N2/c18-16-5-1-3-14(11-16)17(9-8-13-6-7-13)15-4-2-10-19-12-15/h1-5,9-13H,6-8,18H2/b17-9+
InChIKeyGLAMOJUSMHWPFN-RQZCQDPDSA-N
XLogP3.90
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 53.90
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-[(E)-3-cyclopropyl-1-pyridin-3-ylprop-1-enyl]aniline?
The IUPAC name of 3-[(E)-3-cyclopropyl-1-pyridin-3-ylprop-1-enyl]aniline (CID 126665781) is 3-[(E)-3-cyclopropyl-1-pyridin-3-ylprop-1-enyl]aniline.
What is the SMILES notation for 3-[(E)-3-cyclopropyl-1-pyridin-3-ylprop-1-enyl]aniline?
The canonical SMILES for 3-[(E)-3-cyclopropyl-1-pyridin-3-ylprop-1-enyl]aniline is Nc1cccc(/C(=C\CC2CC2)c2cccnc2)c1.
What is the InChIKey of 3-[(E)-3-cyclopropyl-1-pyridin-3-ylprop-1-enyl]aniline?
The InChIKey is GLAMOJUSMHWPFN-RQZCQDPDSA-N. The full InChI is InChI=1S/C17H18N2/c18-16-5-1-3-14(11-16)17(9-8-13-6-7-13)15-4-2-10-19-12-15/h1-5,9-13H,6-8,18H2/b17-9+.
What are the key properties of 3-[(E)-3-cyclopropyl-1-pyridin-3-ylprop-1-enyl]aniline?
3-[(E)-3-cyclopropyl-1-pyridin-3-ylprop-1-enyl]aniline has a molecular weight of 250.35 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-cyclopropyl-1-pyridin-3-ylprop-1-enyl]aniline is sourced from PubChem (CID 126665781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).