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1-(Diphenylmethyl)-3-Azetidinemethanamine
CAS: 36476-88-7 | C17H20N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
36476-88-7
Molecular Formula:
C17H20N2
Molecular Mass:
252.36 g/mol
Names and Synonyms:
1-(Diphenylmethyl)-3-Azetidinemethanamine
3-Azetidinemethanamine, 1-(diphenylmethyl)-
1-(Diphenylmethyl)-3-azetidinemethanamine
3-Aminomethyl-1-diphenylmethylazetidine
(1-Benzhydrylazetidin-3-yl)methanamine
[1-(Diphenylmethyl)azetidin-3-yl]methanamine
3-Aminomethyl-1-benzhydrylazetidine
Identifiers:
SMILES:
NCC1CN(C(c2ccccc2)c2ccccc2)C1
InChI:
InChI=1S/C17H20N2/c18-11-14-12-19(13-14)17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,14,17H,11-13,18H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.36 g/mol | CAS Common Chemistry |
| 252.361 g/mol | RDKit | |
| 252.16264864 g/mol | RDKit | |
| Canonical SMILES | NCC1CN(C1)C(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C17H20N2/c18-11-14-12-19(13-14)17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,14,17H,11-13,18H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KISVATOISQDZJU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(Diphenylmethyl)-3-azetidinemethanamine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 29.259999999999998 Ų | RDKit |
| LogP | 2.666500000000001 | RDKit |
| Molar Refractivity | 78.84440000000005 | RDKit |
