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(S) -PBA

CAT: 1596-AR-F09454-04Size: 150Dry Ice: NoHazardous: No
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CAT#:1596-AR-F09454-04Size:150
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CAS Number
106498-32-2
Synonyms
(S) -3-Methyl-2-phenylbutylamine
Molecular Formula
C11H17N
Molecular Weight
163.26
API Name
Flurbiprofen

Chemical Information

(S)-3-Methyl-2-phenylbutylamine
CAS Number106498-32-2
PubChem CID10176271
IUPAC Name(2S)-3-methyl-2-phenylbutan-1-amine
Molecular FormulaC11H17N
Molecular Weight163.26
XLogP2.4
Topological Polar Surface Area26
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Heavy Atom Count12
Formal Charge0
Complexity114
SMILES
CC(C)[C@H](CN)C1=CC=CC=C1
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
InChIKey
VDMAQVANUGNDOM-NSHDSACASA-N
Chemical Structure
2D Structure
2D structure of (S)-3-Methyl-2-phenylbutylamine
CAS: 106498-32-2
CID: 10176271
Formula: C11H17N
MW: 163.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight163.26
XLogP32.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Exact Mass163.136099547
Monoisotopic Mass163.136099547
Topological Polar Surface Area26 Ų
Heavy Atom Count12
Formal Charge0
Complexity114
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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