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Chemical ID: 5412407
Chemical ID:
5412407
Name [?]:
1-sec-butylamino-3-(4-tert-butylphenoxy)-propan-2-ol
SMILES [?]:
CCC(C)NCC(COc1ccc(cc1)C(C)(C)C)O
InChi [?]:
InChI=1/C17H29NO2/c1-6-13(2)18-11-15(19)12-20-16-9-7-14(8-10-16)17(3,4)5/h7-10,13,15,18-19H,6,11-12H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,4,17,18,19,2,12,14,11,15,6,8,3,13,7,10,16,5,20,9/E:(3,4,5)(7,8)(9,10)/rA:20cCCCCNCCCOCCCCCCCCCCO/rB:s1;s2;s3;s3;s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;s16;s16;s16;s7;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H29NO2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.84747 |
Area: | 524.574 |
Solvation: | -4.26687 |
Coulombic: | -34.2759 |
Bond Count [?]
All: | 20 |
Single: | 17 |
Double: | 3 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 279.418 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.94 |
LogP (Chemaxon): | 3.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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