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Molecule
N,N-Bis(1-Methylethyl)Benzenamine
CAS: 4107-98-6 · C12H19N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4107-98-6
- Molecular Formula
- C12H19N
- Molecular Mass
- 177.29 g/mol
Identifiers
CAS Registry Number
4107-98-6
SMILES
CC(C)N(c1ccccc1)C(C)C
InChI Key
OVSARSKQWCLSJT-UHFFFAOYSA-N
InChI
InChI=1S/C12H19N/c1-10(2)13(11(3)4)12-8-6-5-7-9-12/h5-11H,1-4H3
Names and Synonyms
- N,N-Bis(1-Methylethyl)Benzenamine Systematic Name
- Benzenamine, N,N-bis(1-methylethyl)- Synonym
- Aniline, N,N-diisopropyl- Synonym
- N,N-Bis(1-methylethyl)benzenamine Synonym
- N,N-Diisopropylaniline Synonym
- N,N-Diisopropylbenzenamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.29 g/mol | CAS Common Chemistry |
| 177.29099999999997 g/mol | RDKit | |
| 177.291 g/mol | RDKit | |
| Canonical SMILES | C=1C=CC(=CC1)N(C(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H19N/c1-10(2)13(11(3)4)12-8-6-5-7-9-12/h5-11H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OVSARSKQWCLSJT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 50-52 °C | CAS Common Chemistry |
| Name | N,N-Bis(1-methylethyl)benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| 3.01 Ų | chempirical lib | |
| LogP | 3.309800000000002 | RDKit |
| 3.3098 | RDKit | |
| 3.25 | chempirical lib | |
| Molar Refractivity | 59.19300000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 177.151749608 g/mol | RDKit |
| Boiling Point | 205-210 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
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 = 177.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H19N.
