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Molecule
1-Methyl-3-Pyrrolidinemethanamine
CAS: 13005-11-3 · C6H14N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13005-11-3
- Molecular Formula
- C6H14N2
- Molecular Mass
- 114.19 g/mol
Identifiers
CAS Registry Number
13005-11-3
SMILES
CN1CCC(CN)C1
InChI Key
BAOBZCAXECCBQL-UHFFFAOYSA-N
InChI
InChI=1S/C6H14N2/c1-8-3-2-6(4-7)5-8/h6H,2-5,7H2,1H3
Names and Synonyms
- 1-Methyl-3-Pyrrolidinemethanamine Systematic Name
- 3-Pyrrolidinemethanamine, 1-methyl- Synonym
- Pyrrolidine, 3-(aminomethyl)-1-methyl- Synonym
- 1-Methyl-3-pyrrolidinemethanamine Synonym
- 3-(Aminomethyl)-1-methylpyrrolidine Synonym
- 1-(1-Methylpyrrolidin-3-yl)methanamine Synonym
- (1-Methylpyrrolidin-3-yl)methanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.19 g/mol | CAS Common Chemistry |
| 114.19200000000001 g/mol | RDKit | |
| 114.192 g/mol | RDKit | |
| Canonical SMILES | NCC1CN(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H14N2/c1-8-3-2-6(4-7)5-8/h6H,2-5,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BAOBZCAXECCBQL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Methyl-3-pyrrolidinemethanamine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.259999999999998 Ų | RDKit |
| 29.26 Ų | RDKit | |
| 29.03 Ų | chempirical lib | |
| LogP | -0.10320000000000012 | RDKit |
| -0.1032 | RDKit | |
| Molar Refractivity | 34.65839999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 114.11569844799999 g/mol | RDKit |
| Boiling Point | 72-76 °C @ 0.3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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 = 114.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H14N2.
