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Molecule
(3S)-1-(Phenylmethyl)-3-Piperidinamine
CAS: 168466-85-1 · C12H18N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 168466-85-1
- Molecular Formula
- C12H18N2
- Molecular Mass
- 190.29 g/mol
Identifiers
CAS Registry Number
168466-85-1
SMILES
N[C@H]1CCCN(Cc2ccccc2)C1
InChI Key
HARWNWOLWMTQCC-LBPRGKRZSA-N
InChI
InChI=1S/C12H18N2/c13-12-7-4-8-14(10-12)9-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10,13H2/t12-/m0/s1
Names and Synonyms
- (3S)-1-(Phenylmethyl)-3-Piperidinamine Common Name
- 3-Piperidinamine, 1-(phenylmethyl)-, (3S)- Synonym
- 3-Piperidinamine, 1-(phenylmethyl)-, (S)- Synonym
- (3S)-1-(Phenylmethyl)-3-piperidinamine Synonym
- (S)-1-Benzyl-3-aminopiperidine Synonym
- (S)-1-Benzylpiperidin-3-amine Synonym
- (S)-3-Amino-1-benzylpiperidine Synonym
- (3S)-1-Benzylpiperidin-3-amine Synonym
- 3-Piperidinamine 1-(phenylmethyl)-, (3S)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.29 g/mol | CAS Common Chemistry |
| 190.29000000000002 g/mol | RDKit | |
| Canonical SMILES | NC1CN(CC=2C=CC=CC2)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H18N2/c13-12-7-4-8-14(10-12)9-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10,13H2/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HARWNWOLWMTQCC-LBPRGKRZSA-N | CAS Common Chemistry |
| Name | (3S)-1-(Phenylmethyl)-3-piperidinamine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.259999999999998 Ų | RDKit |
| 29.26 Ų | RDKit | |
| 29.03 Ų | chempirical lib | |
| LogP | 1.6097 | RDKit |
| Molar Refractivity | 58.92840000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 190.146998576 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 190.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H18N2.
