| CAS Number | 106498-32-2 |
| Catalog Number | AG0032H4(AGN-PC-0OW2KN) |
| Chemical Name | (S)-β-Isopropylphenethylamine |
| IUPAC Name | (2S)-3-methyl-2-phenylbutan-1-amine |
| InChI | InChI=1S/C11H17N/c1-9(2)11(8-12)10-6-4-3-5-7-10/h3-7,9,11H,8,12H2,1-2H3/t11-/m0/s1 |
| InChI Key | VDMAQVANUGNDOM-NSHDSACASA-N |
| MDL Number | MFCD16620484 |
| Molecular Formula | C11H17N |
| Molecular Weight | 163.2594 |
| SMILES | CC([C@H](CN)C1=CC=CC=C1)C |
| Synonyms | (S)-3-METHYL-2-PHENYLBUTYLAMINE,
106498-32-2,
A1-01889,
(S)-|A-Isopropylphenethylamine,
(S)-PBA,
SCHEMBL5005843,
VDMAQVANUGNDOM-NSHDSACASA-N,
(+)-2-Phenyl-3-methylbutylamine,
ZINC19726124,
AKOS024258059,
FCH1188371,
(S)-(+)-3-methyl-2-phenylbutylamine,
(|AS)-|A-(1-Methylethyl)benzeneethanamine,
FT-0670539,
498M322,
3-methyl-2-phenyl-butan-1-amine,
(S)-3-methyl-2-phenylbutan-1-amine,
CID10176271,
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| Complexity | 114 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 163.136g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 163.264g/mol |
| Monoisotopic Mass | 163.136g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 26A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number