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(S)-Desmethyl Doxylamine

CAT: 0572-TRC-D296785-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D296785-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
437999-64-9
Hazard Statement
No Data Available
Smiles
CN(C)CCO[C@@H](c1ccccc1)c2ccccn2
Molecular Formula
C16 H20 N2 O
Molecular Weight
256.343
InChI
InChI=1S/C16H20N2O/c1-18(2)12-13-19-16(14-8-4-3-5-9-14)15-10-6-7-11-17-15/h3-11,16H,12-13H2,1-2H3/t16-/m0/s1
Additionnal Information
IUPAC name: N,N-dimethyl-2-[(S)-phenyl(pyridin-2-yl)methoxy]ethanamine
Shipping Conditions
Room Temperature

Chemical Information

(S)-Desmethyl Doxylamine
CAS Number437999-64-9
PubChem CID102503367
IUPAC NameN,N-dimethyl-2-[(S)-phenyl(pyridin-2-yl)methoxy]ethanamine
Molecular FormulaC16H20N2O
Molecular Weight256.34
XLogP2.1
Topological Polar Surface Area25.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count19
Formal Charge0
Complexity239
SMILES
CN(C)CCO[C@@H](C1=CC=CC=C1)C2=CC=CC=N2
InChI
InChI=1S/C16H20N2O/c1-18(2)12-13-19-16(14-8-4-3-5-9-14)15-10-6-7-11-17-15/h3-11,16H,12-13H2,1-2H3/t16-/m0/s1
InChIKey
OKKTWMJPOLLMMV-INIZCTEOSA-N
Chemical Structure
2D Structure
2D structure of (S)-Desmethyl Doxylamine
CAS: 437999-64-9
CID: 102503367
Formula: C16H20N2O
MW: 256.34
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight256.34
XLogP32.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass256.157563266
Monoisotopic Mass256.157563266
Topological Polar Surface Area25.4 Ų
Heavy Atom Count19
Formal Charge0
Complexity239
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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