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Phenyl-d5-propanolamine

CAT: 0024-sc-219600Size: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-219600Size:2.5 mg
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CAS Number
1217613-87-0

Chemical Information

Phenyl-d5-propanolamine
CAS Number1217613-87-0
PubChem CID45040239
IUPAC Name(1R,2S)-2-amino-1-(2,3,4,5,6-pentadeuteriophenyl)propan-1-ol
Molecular FormulaC9H13NO
Molecular Weight156.24
XLogP0.8
Topological Polar Surface Area46.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count11
Formal Charge0
Complexity110
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])[C@H]([C@H](C)N)O)[2H])[2H]
InChI
InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9-/m0/s1/i2D,3D,4D,5D,6D
InChIKey
DLNKOYKMWOXYQA-DSOHZPJJSA-N
Chemical Structure
2D Structure
2D structure of Phenyl-d5-propanolamine
CAS: 1217613-87-0
CID: 45040239
Formula: C9H13NO
MW: 156.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight156.24
XLogP30.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass156.131097768
Monoisotopic Mass156.131097768
Topological Polar Surface Area46.3 Ų
Heavy Atom Count11
Formal Charge0
Complexity110
Isotope Atom Count5
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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