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Benzenebutanamine
CAS: 13214-66-9 | C10H15N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13214-66-9
Molecular Formula:
C10H15N
Molecular Mass:
149.24 g/mol
Names and Synonyms:
Benzenebutanamine
Benzenebutanamine
Butylamine, 4-phenyl-
4-Phenylbutylamine
4-Phenyl-1-butylamine
δ-Phenyl-n-butylamine
δ-Phenbutylamine
4-Phenyl-n-butylamine
4-Benzenebutanamine
4-Phenylbutanamine
1-Amino-4-phenylbutane
4-Phenyl-1-aminobutane
4-Phenylbutan-1-amine
Identifiers:
SMILES:
NCCCCc1ccccc1
InChI:
InChI=1S/C10H15N/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,11H2
Key Properties
Boiling Point
123-124 °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 | 149.24 g/mol | CAS Common Chemistry |
| 149.237 g/mol | RDKit | |
| 149.12044948 g/mol | RDKit | |
| Boiling Point | 123-124 °C | CAS Common Chemistry |
| Canonical SMILES | NCCCCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H15N/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AGNFWIZBEATIAK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenebutanamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 1.9680000000000002 | RDKit |
| Molar Refractivity | 48.43440000000003 | RDKit |
