Chemical ID: 7100920

CC12CC3CC(C1)(CC(C3)(C2)NCc4ccc(cc4)OCC=C)C
Chemical ID:
7100920
Name [?]:
N-[(4-allyloxyphenyl)methyl]-3,5-dimethyl-adamantan-1-amine
SMILES [?]:
CC12CC3CC(C1)(CC(C3)(C2)NCc4ccc(cc4)OCC=C)C
InChi [?]:
InChI=1/C22H31NO/c1-4-9-24-19-7-5-17(6-8-19)13-23-22-12-18-10-20(2,15-22)14-21(3,11-18)16-22/h4-8,18,23H,1,9-16H2,2-3H3
InChi Info:
AuxInfo=1/0/N:23,1,24,22,15,19,16,18,21,3,5,10,13,7,11,8,14,4,17,2,6,9,12,20/E:(2,3)(5,6)(7,8)(10,11)(15,16)(20,21)/rA:24cCCCCCCCCCCCNCCCCCCCOCCCC/rB:s1;s2;s3;s4;s5;s2s6;s6;s8;s4s9;s2s9;s9;s12;s13;s14;d15;s16;d17;d14s18;s17;s20;s21;d22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H31NO
All Atoms:55
Heavy Atoms:24
Chiral Atoms:2
ZAP Information [?]
Total:11.2324
Area:539.953
Solvation:-2.26646
Coulombic:-20.3841
Bond Count [?]
All:27
Single:23
Double:4
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:325.488
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:6.15
LogP (Chemaxon):4.65

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue