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2-Pentanamine
CAS: 63493-28-7 | C5H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
63493-28-7
Molecular Formula:
C5H13N
Molecular Weight:
87.16600000000001 g/mol
Names and Synonyms:
2-Pentanamine
α-Methylbutylamine
α-Methylbutanamine
NSC 6367
1-Methylbutanamine
1,3-Dimethylpropylamine
2-Pentylamine
1-Methyl-n-butylamine
2-Aminopentane
1-Methylbutylamine
(±)-1-Methylbutylamine
(RS)-1-Methylbutylamine
dl-2-Aminopentane
(±)-2-Aminopentane
(±)-2-Pentylamine
2-Pentanamine, (±)-
2-Pentanamine
Identifiers:
SMILES:
CCCC(C)N
InChI:
InChI=1S/C5H13N/c1-3-4-5(2)6/h5H,3-4,6H2,1-2H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 87.17 g/mol | Legacy Database |
| cas-boiling-point | 87 °C | Legacy Database | |
| cas-canonical-smile | NC(C)CCC | Legacy Database | |
| cas-inchi | InChI=1S/C5H13N/c1-3-4-5(2)6/h5H,3-4,6H2,1-2H3 | Legacy Database | |
| cas-inchi-key | InChIKey=IGEIPFLJVCPEKU-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 32-34 °C | Legacy Database | |
| cas-name | 2-Pentanamine | Legacy Database | |
| LogP | 1.1337 | RDKit | |
| Molecular | Molecular Weight | 87.16600000000001 g/mol | RDKit |
| Exact | Exact Molecular Weight | 87.10479941599999 g/mol | RDKit |
| Heavy | Heavy Atom Count | 6 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 26.02 Ų | RDKit |
| Molar | Molar Refractivity | 28.55739999999999 | RDKit |
