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Molecule
1-(Diphenylmethyl)-3-Azetidinemethanamine
CAS: 36476-88-7 · C17H20N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 36476-88-7
- Molecular Formula
- C17H20N2
- Molecular Mass
- 252.36 g/mol
Identifiers
CAS Registry Number
36476-88-7
SMILES
NCC1CN(C(c2ccccc2)c2ccccc2)C1
InChI Key
KISVATOISQDZJU-UHFFFAOYSA-N
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
Names and Synonyms
- 1-(Diphenylmethyl)-3-Azetidinemethanamine Systematic Name
- 3-Azetidinemethanamine, 1-(diphenylmethyl)- Synonym
- 1-(Diphenylmethyl)-3-azetidinemethanamine Synonym
- 3-Aminomethyl-1-diphenylmethylazetidine Synonym
- (1-Benzhydrylazetidin-3-yl)methanamine Synonym
- [1-(Diphenylmethyl)azetidin-3-yl]methanamine Synonym
- 3-Aminomethyl-1-benzhydrylazetidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.36 g/mol | CAS Common Chemistry |
| 252.361 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 |
| 29.26 Ų | RDKit | |
| 29.03 Ų | chempirical lib | |
| LogP | 2.666500000000001 | RDKit |
| 2.6665 | RDKit | |
| Molar Refractivity | 78.84440000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 252.16264864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 252.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H20N2.
