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2-Tert-Butylaniline
CAS: 6310-21-0 | C10H15N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6310-21-0
Molecular Formula:
C10H15N
Molecular Weight:
149.23699999999997 g/mol
Names and Synonyms:
2-Tert-Butylaniline
2-tert-Butylphenylamine
2-(1,1-Dimethylethyl)aniline
NSC 43044
o-tert-Butylaniline
2-tert-Butylaniline
1-Amino-2-tert-butylbenzene
2-(1,1-Dimethylethyl)benzenamine
Aniline, o-tert-butyl-
Benzenamine, 2-(1,1-dimethylethyl)-
Identifiers:
SMILES:
CC(C)(C)c1ccccc1N
InChI:
InChI=1S/C10H15N/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7H,11H2,1-3H3
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 |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
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.
All Properties
Comprehensive physical and chemical properties
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 149.23699999999997 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 149.12044948 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 11 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 1 count | RDKit |
Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 0 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 1 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 26.02 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 2.5663 | RDKit |
molecular_mass | 149.24 g/mol | Legacy Database |
density | 0.96 g/cm³ | Legacy Database |
cas-boiling-point | 234 °C None | Legacy Database |
cas-canonical-smile | NC=1C=CC=CC1C(C)(C)C None | Legacy Database |
cas-density | 0.9572 g/cm3 @ Temp: 25 °C None | Legacy Database |
cas-inchi | InChI=1S/C10H15N/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7H,11H2,1-3H3 None | Legacy Database |
cas-inchi-key | InChIKey=AEIOZWYBDBVCGW-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 158-161 °C None | Legacy Database |
cas-name | 2-tert-Butylaniline None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 49.55440000000003 | RDKit |