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Molecule
Carbamic Acid, N-(4-Aminobutyl)-, Phenylmethyl Ester, Hydrochloride (1:1)
CAS: 18807-73-3 · C12H19ClN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18807-73-3
- Molecular Formula
- C12H19ClN2O2
- Molecular Mass
- 258.75 g/mol
Identifiers
CAS Registry Number
18807-73-3
SMILES
Cl.NCCCCN=C(O)OCc1ccccc1
InChI Key
ZVNNCIIFBSRHFE-UHFFFAOYSA-N
InChI
InChI=1S/C12H18N2O2.ClH/c13-8-4-5-9-14-12(15)16-10-11-6-2-1-3-7-11;/h1-3,6-7H,4-5,8-10,13H2,(H,14,15);1H
Names and Synonyms
- Carbamic Acid, N-(4-Aminobutyl)-, Phenylmethyl Ester, Hydrochloride (1:1) Systematic Name
- Carbamic acid, N-(4-aminobutyl)-, phenylmethyl ester, hydrochloride (1:1) Synonym
- Carbamic acid, (4-aminobutyl)-, benzyl ester, monohydrochloride Synonym
- Carbamic acid, (4-aminobutyl)-, phenylmethyl ester, monohydrochloride Synonym
- N-Benzyloxycarbonyl-1,4-butanediamine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.75 g/mol | CAS Common Chemistry |
| 258.749 g/mol | RDKit | |
| 258.746 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OCC=1C=CC=CC1)NCCCCN | CAS Common Chemistry |
| InChI | InChI=1S/C12H18N2O2.ClH/c13-8-4-5-9-14-12(15)16-10-11-6-2-1-3-7-11;/h1-3,6-7H,4-5,8-10,13H2,(H,14,15);1H | CAS Common Chemistry |
| InChI Key | InChIKey=ZVNNCIIFBSRHFE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 191-193 °C | CAS Common Chemistry |
| Name | Carbamic acid, N-(4-aminobutyl)-, phenylmethyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 67.84 Ų | RDKit |
| LogP | 2.2779000000000007 | RDKit |
| 2.2779 | RDKit | |
| Molar Refractivity | 71.69820000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 258.113505528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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 = 258.75 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H19ClN2O2.
