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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
Names and Synonyms:
N-Butylbenzylamine
Benzenemethanamine, N-butyl-
Benzylamine, N-butyl-
N-Butylbenzenemethanamine
N-Benzylbutylamine
N-Butylbenzylamine
Benzylbutylamine
Butylbenzylamine
N-Benzyl-1-butanamine
N-Benzyl-N-butylamine
N-Benzyl-1-butylamine
NSC 15681
NSC 32386
Identifiers:
SMILES:
CCCCNCc1ccccc1
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
Key Properties
Boiling Point
87-89 °C
CAS Common Chemistry
Melting Point
54-56 °C
CAS Common Chemistry
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 | 163.26 g/mol | CAS Common Chemistry |
| 163.26399999999998 g/mol | RDKit | |
| 163.136099544 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 |
| Molar Refractivity | 53.056700000000035 | RDKit |
