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Molecule
Trans-4-Methylcyclohexylamine
CAS: 2523-55-9 · C7H15N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2523-55-9
- Molecular Formula
- C7H15N
- Molecular Mass
- 113.20 g/mol
Identifiers
CAS Registry Number
2523-55-9
SMILES
C[C@H]1CC[C@H](N)CC1
InChI Key
KSMVBYPXNKCPAJ-LJGSYFOKNA-N
InChI
InChI=1/C7H15N/c1-6-2-4-7(8)5-3-6/h6-7H,2-5,8H2,1H3/t6-,7-
Names and Synonyms
- Trans-4-Methylcyclohexylamine Common Name
- Cyclohexanamine, 4-methyl-, trans- Synonym
- Cyclohexylamine, 4-methyl-, trans- Synonym
- trans-4-Methylcyclohexanamine Synonym
- trans-4-Methylcyclohexylamine Synonym
- trans-4-Methyl-1-cyclohexylamine Synonym
- trans-1-Amino-4-methylcyclohexane Synonym
- 4-trans-Methylcyclohexylamine Synonym
- trans-4-Methyl-1-cyclohexanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 113.20 g/mol | CAS Common Chemistry |
| 113.20400000000001 g/mol | RDKit | |
| 113.204 g/mol | RDKit | |
| Canonical SMILES | NC1CCC(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1/C7H15N/c1-6-2-4-7(8)5-3-6/h6-7H,2-5,8H2,1H3/t6-,7- | CAS Common Chemistry |
| InChI Key | InChIKey=KSMVBYPXNKCPAJ-LJGSYFOKNA-N | CAS Common Chemistry |
| Name | trans-4-Methylcyclohexylamine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 1.5238 | RDKit |
| Molar Refractivity | 35.6074 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 113.12044947999999 g/mol | RDKit |
| Boiling Point | 72-73 °C @ 50 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 113.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H15N.
