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Molecule
3-(Butylphenylamino)Propanenitrile
CAS: 61852-40-2 · C13H18N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 61852-40-2
- Molecular Formula
- C13H18N2
- Molecular Mass
- 202.30 g/mol
Identifiers
CAS Registry Number
61852-40-2
SMILES
CCCCN(CCC#N)c1ccccc1
InChI Key
KMGZOJSHGRNXOC-UHFFFAOYSA-N
InChI
InChI=1S/C13H18N2/c1-2-3-11-15(12-7-10-14)13-8-5-4-6-9-13/h4-6,8-9H,2-3,7,11-12H2,1H3
Names and Synonyms
- 3-(Butylphenylamino)Propanenitrile Synonym
- Propanenitrile, 3-(butylphenylamino)- Synonym
- Propionitrile, 3-N-butylanilino- Synonym
- 3-(Butylphenylamino)propanenitrile Synonym
- N-Butyl-N-(β-cyanoethyl)aniline Synonym
- N-Butyl-N-(2-cyanoethyl)aniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.30 g/mol | CAS Common Chemistry |
| 202.30100000000002 g/mol | RDKit | |
| 202.301 g/mol | RDKit | |
| Canonical SMILES | N#CCCN(C=1C=CC=CC1)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H18N2/c1-2-3-11-15(12-7-10-14)13-8-5-4-6-9-13/h4-6,8-9H,2-3,7,11-12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KMGZOJSHGRNXOC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Butylphenylamino)propanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 27.03 Ų | RDKit |
| LogP | 3.206780000000002 | RDKit |
| 3.2068 | RDKit | |
| Molar Refractivity | 63.79300000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 202.146998576 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
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 = 202.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H18N2.
