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Molecule
1-(Diphenylmethyl)-3-Azetidinamine
CAS: 40432-52-8 · C16H18N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40432-52-8
- Molecular Formula
- C16H18N2
- Molecular Mass
- 238.33 g/mol
Identifiers
CAS Registry Number
40432-52-8
SMILES
NC1CN(C(c2ccccc2)c2ccccc2)C1
InChI Key
LYTNNHXGUOKXFI-UHFFFAOYSA-N
InChI
InChI=1S/C16H18N2/c17-15-11-18(12-15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-16H,11-12,17H2
Names and Synonyms
- 1-(Diphenylmethyl)-3-Azetidinamine Systematic Name
- 3-Azetidinamine, 1-(diphenylmethyl)- Synonym
- 1-(Diphenylmethyl)-3-azetidinamine Synonym
- 1-(Diphenylmethyl)-3-aminoazetidine Synonym
- 1-Benzhydrylazetidin-3-ylamine Synonym
- 3-Amino-1-(diphenylmethyl)azetidine Synonym
- 3-Amino-1-benzhydrylazetidine Synonym
- 1-Benzhydrylazetidin-3-amine Synonym
- 1-Benzhydryl-3-aminoazetidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.33 g/mol | CAS Common Chemistry |
| 238.33399999999997 g/mol | RDKit | |
| 238.334 g/mol | RDKit | |
| Canonical SMILES | NC1CN(C1)C(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H18N2/c17-15-11-18(12-15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-16H,11-12,17H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LYTNNHXGUOKXFI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(Diphenylmethyl)-3-azetidinamine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 29.259999999999998 Ų | RDKit |
| 29.26 Ų | RDKit | |
| 29.03 Ų | chempirical lib | |
| LogP | 2.4189 | RDKit |
| Molar Refractivity | 74.27540000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 238.146998576 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
External Resources
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MW = 238.33 g/mol. Edit any field — others recompute live.
