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Molecule
1,3-Bis[3-(Dimethylamino)Propyl]Urea
CAS: 52338-87-1 · C11H26N4O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52338-87-1
- Molecular Formula
- C11H26N4O
- Molecular Mass
- 230.36 g/mol
Identifiers
CAS Registry Number
52338-87-1
SMILES
CN(C)CCCN=C(O)NCCCN(C)C
InChI Key
FCQPNTOQFPJCMF-UHFFFAOYSA-N
InChI
InChI=1S/C11H26N4O/c1-14(2)9-5-7-12-11(16)13-8-6-10-15(3)4/h5-10H2,1-4H3,(H2,12,13,16)
Names and Synonyms
- 1,3-Bis[3-(Dimethylamino)Propyl]Urea Systematic Name
- Urea, N,N′-bis[3-(dimethylamino)propyl]- Synonym
- Urea, 1,3-bis(3-dimethylaminopropyl)- Synonym
- N,N′-Bis[3-(dimethylamino)propyl]urea Synonym
- 1,3-Bis[3-(dimethylamino)propyl]urea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.36 g/mol | CAS Common Chemistry |
| 230.356 g/mol | RDKit | |
| Canonical SMILES | O=C(NCCCN(C)C)NCCCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H26N4O/c1-14(2)9-5-7-12-11(16)13-8-6-10-15(3)4/h5-10H2,1-4H3,(H2,12,13,16) | CAS Common Chemistry |
| InChI Key | InChIKey=FCQPNTOQFPJCMF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Bis[3-(dimethylamino)propyl]urea | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 51.1 Ų | RDKit |
| 50.64 Ų | chempirical lib | |
| LogP | 0.3934000000000015 | RDKit |
| 0.3934 | RDKit | |
| Molar Refractivity | 69.27550000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 230.21066145199998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 230.36 g/mol. Edit any field — others recompute live.
