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Molecule
Isopropylbenzylamine
CAS: 102-97-6 · C10H15N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 102-97-6
- Molecular Formula
- C10H15N
- Molecular Mass
- 149.24 g/mol
Identifiers
CAS Registry Number
102-97-6
SMILES
CC(C)NCc1ccccc1
InChI Key
LYBKPDDZTNUNNM-UHFFFAOYSA-N
InChI
InChI=1S/C10H15N/c1-9(2)11-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3
Names and Synonyms
- Isopropylbenzylamine Common Name
- Benzenemethanamine, N-(1-methylethyl)- Synonym
- Benzylamine, N-isopropyl- Synonym
- N-(1-Methylethyl)benzenemethanamine Synonym
- N-Isopropylbenzylamine Synonym
- Benzylisopropylamine Synonym
- N-Benzyl-N-isopropylamine Synonym
- N-Benzylisopropylamine Synonym
- Isopropylbenzylamine Synonym
- NSC 60295 Synonym
- N-Benzylpropan-2-amine Synonym
- N-Isopropyl-N-benzylamine Synonym
- (1-Methylethyl)(phenylmethyl)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 | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isopropylbenzylamine | CAS Common Chemistry |
| Boiling Point | 200 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)CNC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H15N/c1-9(2)11-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LYBKPDDZTNUNNM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 103-104 °C | CAS Common Chemistry |
| Name | Isopropylbenzylamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 2.1845999999999997 | RDKit |
| 2.1846 | RDKit | |
| Molar Refractivity | 48.41770000000003 cm³/mol | RDKit |
| Fraction Csp3 | 0.4 | chempirical lib |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Exact Mass | 149.12044948 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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.
