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Molecule
2-Chloro-5,6,7,8-Tetrahydro-6-(Phenylmethyl)-1,6-Naphthyridine
CAS: 210539-04-1 · C15H15ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 210539-04-1
- Molecular Formula
- C15H15ClN2
- Molecular Mass
- 258.75 g/mol
Identifiers
CAS Registry Number
210539-04-1
SMILES
Clc1ccc2c(n1)CCN(Cc1ccccc1)C2
InChI Key
BPAUBEUYIXYWAV-UHFFFAOYSA-N
InChI
InChI=1S/C15H15ClN2/c16-15-7-6-13-11-18(9-8-14(13)17-15)10-12-4-2-1-3-5-12/h1-7H,8-11H2
Names and Synonyms
- 2-Chloro-5,6,7,8-Tetrahydro-6-(Phenylmethyl)-1,6-Naphthyridine Synonym
- 1,6-Naphthyridine, 2-chloro-5,6,7,8-tetrahydro-6-(phenylmethyl)- Synonym
- 2-Chloro-5,6,7,8-tetrahydro-6-(phenylmethyl)-1,6-naphthyridine Synonym
- 6-Benzyl-2-chloro-5,6,7,8-tetrahydro-[1,6]naphthyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.75 g/mol | CAS Common Chemistry |
| 258.752 g/mol | RDKit | |
| 258.749 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1N=C2C(=CC1)CN(CC=3C=CC=CC3)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H15ClN2/c16-15-7-6-13-11-18(9-8-14(13)17-15)10-12-4-2-1-3-5-12/h1-7H,8-11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BPAUBEUYIXYWAV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-5,6,7,8-tetrahydro-6-(phenylmethyl)-1,6-naphthyridine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 16.130000000000003 Ų | RDKit |
| 16.13 Ų | RDKit | |
| 15.37 Ų | chempirical lib | |
| LogP | 3.2933000000000012 | RDKit |
| 3.2933 | RDKit | |
| 3.12 | chempirical lib | |
| Molar Refractivity | 73.50700000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2667 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 258.09237616 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 258.75 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H15ClN2.
