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Carbamic Acid, N-(4-Aminobutyl)-, Phenylmethyl Ester, Hydrochloride (1:1)
CAS: 18807-73-3 | C12H19ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18807-73-3
Molecular Formula:
C12H19ClN2O2
Molecular Mass:
258.75 g/mol
Names and Synonyms:
Carbamic Acid, N-(4-Aminobutyl)-, Phenylmethyl Ester, Hydrochloride (1:1)
Carbamic acid, N-(4-aminobutyl)-, phenylmethyl ester, hydrochloride (1:1)
Carbamic acid, (4-aminobutyl)-, benzyl ester, monohydrochloride
Carbamic acid, (4-aminobutyl)-, phenylmethyl ester, monohydrochloride
N-Benzyloxycarbonyl-1,4-butanediamine hydrochloride
Identifiers:
SMILES:
Cl.NCCCCN=C(O)OCc1ccccc1
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
Key Properties
Melting Point
191-193 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.75 g/mol | CAS Common Chemistry |
| 258.749 g/mol | RDKit | |
| 258.113505528 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 71.69820000000004 | RDKit |
