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Chemical ID: 4950851
Chemical ID:
4950851
Name [?]:
2-diethylamino-1-(4-tert-butylphenyl)-hexan-1-ol
SMILES [?]:
CCCCC(C(c1ccc(cc1)C(C)(C)C)O)N(CC)CC
InChi [?]:
InChI=1/C20H35NO/c1-7-10-11-18(21(8-2)9-3)19(22)16-12-14-17(15-13-16)20(4,5)6/h12-15,18-19,22H,7-11H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,20,22,14,15,16,2,19,21,3,4,8,12,9,11,7,10,5,6,13,18,17/E:(2,3)(4,5,6)(8,9)(12,13)(14,15)/rA:22cCCCCCCCCCCCCCCCCONCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;s13;s13;s13;s6;s5;s18;s19;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H35NO |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.1826 |
Area: | 527.047 |
Solvation: | -1.99358 |
Coulombic: | -26.1442 |
Bond Count [?]
All: | 22 |
Single: | 19 |
Double: | 3 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 305.498 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.79 |
LogP (Chemaxon): | 5.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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