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Molecule
N-Butylbenzylamine
CAS: 2403-22-7 · C11H17N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2403-22-7
- Molecular Formula
- C11H17N
- Molecular Mass
- 163.26 g/mol
Identifiers
CAS Registry Number
2403-22-7
SMILES
CCCCNCc1ccccc1
InChI Key
HIPXPABRMMYVQD-UHFFFAOYSA-N
InChI
InChI=1S/C11H17N/c1-2-3-9-12-10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3
Names and Synonyms
- N-Butylbenzylamine Synonym
- Benzenemethanamine, N-butyl- Synonym
- Benzylamine, N-butyl- Synonym
- N-Butylbenzenemethanamine Synonym
- N-Benzylbutylamine Synonym
- N-Butylbenzylamine Synonym
- Benzylbutylamine Synonym
- Butylbenzylamine Synonym
- N-Benzyl-1-butanamine Synonym
- N-Benzyl-N-butylamine Synonym
- N-Benzyl-1-butylamine Synonym
- NSC 15681 Synonym
- NSC 32386 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.26 g/mol | CAS Common Chemistry |
| 163.26399999999998 g/mol | RDKit | |
| 163.264 g/mol | RDKit | |
| Boiling Point | 87-89 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)CNCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H17N/c1-2-3-9-12-10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HIPXPABRMMYVQD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 54-56 °C | CAS Common Chemistry |
| Name | N-Butylbenzylamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 2.5763000000000007 | RDKit |
| 2.5763 | RDKit | |
| Molar Refractivity | 53.056700000000035 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 163.136099544 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 163.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H17N.
