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Molecule
3-(Benzylamino)-1-Propanol
CAS: 4720-29-0 · C10H15NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4720-29-0
- Molecular Formula
- C10H15NO
- Molecular Mass
- 165.24 g/mol
Identifiers
CAS Registry Number
4720-29-0
SMILES
OCCCNCc1ccccc1
InChI Key
ZQJXSIOFSZYGMH-UHFFFAOYSA-N
InChI
InChI=1S/C10H15NO/c12-8-4-7-11-9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2
Names and Synonyms
- 3-(Benzylamino)-1-Propanol Synonym
- 1-Propanol, 3-[(phenylmethyl)amino]- Synonym
- 1-Propanol, 3-(benzylamino)- Synonym
- 3-[(Phenylmethyl)amino]-1-propanol Synonym
- 3-(Benzylamino)-1-propanol Synonym
- N-Benzyl-N-(3-hydroxypropyl)amine Synonym
- N-Benzyl-3-aminopropanol Synonym
- N-Benzyl-3-propanolamine Synonym
- N-Benzylpropanolamine Synonym
- NSC 165603 Synonym
- NSC 17283 Synonym
- 3-(N-Benzylamino)propan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.24 g/mol | CAS Common Chemistry |
| 165.236 g/mol | RDKit | |
| Canonical SMILES | OCCCNCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H15NO/c12-8-4-7-11-9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZQJXSIOFSZYGMH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Benzylamino)-1-propanol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.26 Ų | RDKit |
| LogP | 1.1585999999999999 | RDKit |
| 1.1586 | RDKit | |
| Molar Refractivity | 49.85150000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 165.1153641 g/mol | RDKit |
| Boiling Point | 132 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 165.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H15NO.
