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Chemical ID: 4500163
Chemical ID:
4500163
Name [?]:
2-[[2-(1-adamantyl)-1-methyl-ethyl]aminomethyl]phenol
SMILES [?]:
CC(CC12CC3CC(C1)CC(C3)C2)NCc4ccccc4O
InChi [?]:
InChI=1/C20H29NO/c1-14(21-13-18-4-2-3-5-19(18)22)9-20-10-15-6-16(11-20)8-17(7-15)12-20/h2-5,14-17,21-22H,6-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,18,19,17,20,7,10,12,3,9,5,13,15,2,8,6,11,16,21,4,14,22/E:(6,7,8)(10,11,12)(15,16,17)/rA:22cCCCCCCCCCCCCCNCCCCCCCO/rB:s1;s2;s3;s4;s5;s6;s7;s4s8;s8;s10;s6s11;s4s11;s2;s14;s15;s16;d17;s18;d19;d16s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H29NO |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.016 |
Area: | 458.771 |
Solvation: | -1.45324 |
Coulombic: | -27.7201 |
Bond Count [?]
All: | 25 |
Single: | 22 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 299.45 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 6.26 |
LogP (Chemaxon): | 3.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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