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Molecule
Benzenebutanamine
CAS: 13214-66-9 · C10H15N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13214-66-9
- Molecular Formula
- C10H15N
- Molecular Mass
- 149.24 g/mol
Identifiers
CAS Registry Number
13214-66-9
SMILES
NCCCCc1ccccc1
InChI Key
AGNFWIZBEATIAK-UHFFFAOYSA-N
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
Names and Synonyms
- Benzenebutanamine Common Name
- Benzenebutanamine Synonym
- Butylamine, 4-phenyl- Synonym
- 4-Phenylbutylamine Synonym
- 4-Phenyl-1-butylamine Synonym
- δ-Phenyl-n-butylamine Synonym
- δ-Phenbutylamine Synonym
- 4-Phenyl-n-butylamine Synonym
- 4-Benzenebutanamine Synonym
- 4-Phenylbutanamine Synonym
- 1-Amino-4-phenylbutane Synonym
- 4-Phenyl-1-aminobutane Synonym
- 4-Phenylbutan-1-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.24 g/mol | CAS Common Chemistry |
| 149.237 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 |
| 1.968 | RDKit | |
| Molar Refractivity | 48.43440000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 149.12044948 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 149.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H15N.
