N-Phenyl-2-Pyridinemethanamine

CAS: 4329-81-1 | C12H12N2

2D Structure

Loading 3D structure...

CAS Registry Number

4329-81-1

SMILES

c1ccc(NCc2ccccn2)cc1

InChI Key

FTCFXBBBKDOQJA-UHFFFAOYSA-N

InChI

InChI=1S/C12H12N2/c1-2-6-11(7-3-1)14-10-12-8-4-5-9-13-12/h1-9,14H,10H2

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	184.24 g/mol	CAS Common Chemistry
	184.24200000000002 g/mol	RDKit
	184.242 g/mol	RDKit
Canonical SMILES	N=1C=CC=CC1CNC=2C=CC=CC2	CAS Common Chemistry
InChI	InChI=1S/C12H12N2/c1-2-6-11(7-3-1)14-10-12-8-4-5-9-13-12/h1-9,14H,10H2	CAS Common Chemistry
InChI Key	InChIKey=FTCFXBBBKDOQJA-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	50-53 °C	CAS Common Chemistry
Name	N-Phenyl-2-pyridinemethanamine	CAS Common Chemistry
Heavy Atom Count	14	RDKit
Hydrogen Bond Acceptors	2	RDKit
Hydrogen Bond Donors	1	RDKit
Rotatable Bonds	3	RDKit
Aromatic Ring Count	2	RDKit
Topological Polar Surface Area	24.92 Å²	RDKit
	24.39 Å²	chempirical lib
LogP	2.6937000000000006	RDKit
	2.6937	RDKit
Molar Refractivity	58.005700000000026 cm³/mol	RDKit
Ring Count	2	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.0833	RDKit
	0.08	chempirical lib
Exact Mass	184.100048384 g/mol	RDKit
Boiling Point	155-156 °C @ 4 Torr	CAS Common Chemistry

NMR, IR, and Mass spectral data

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Other compounds with formula C12H12N2.