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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 Weight:
149.237 g/mol
Names and Synonyms:
Benzenebutanamine
4-Phenylbutan-1-amine
4-Phenyl-1-aminobutane
1-Amino-4-phenylbutane
4-Phenylbutanamine
4-Benzenebutanamine
4-Phenyl-n-butylamine
δ-Phenbutylamine
δ-Phenyl-n-butylamine
4-Phenyl-1-butylamine
4-Phenylbutylamine
Butylamine, 4-phenyl-
Benzenebutanamine
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
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 149.237 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 149.12044948 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.02 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.9680000000000002 | RDKit |
| molecular_mass | 149.24 g/mol | Legacy Database |
| cas-boiling-point | 123-124 °C None | Legacy Database |
| cas-canonical-smile | NCCCCC=1C=CC=CC1 None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=AGNFWIZBEATIAK-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Benzenebutanamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 48.43440000000003 | RDKit |
