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Chemical ID: 4182622
Chemical ID:
4182622
Name [?]:
[4-(3,4-dimethoxyphenyl)tetrahydropyran-4-yl]methanamine
SMILES [?]:
COc1ccc(cc1OC)C2(CCOCC2)CN
InChi [?]:
InChI=1/C14H21NO3/c1-16-12-4-3-11(9-13(12)17-2)14(10-15)5-7-18-8-6-14/h3-4,9H,5-8,10,15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,5,4,12,16,13,15,7,17,6,3,8,11,18,2,9,14/E:(5,6)(7,8)/rA:18nCOCCCCCCOCCCCOCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;s14;s11s15;s11;s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H21NO3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.66204 |
Area: | 427.488 |
Solvation: | -6.02517 |
Coulombic: | -34.1738 |
Bond Count [?]
All: | 19 |
Single: | 16 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 251.321 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 0.83 |
LogP (Chemaxon): | 0.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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