Chemical ID: 7104580

CC(C12CC3CC(C1)CC(C3)C2)NCc4cccc(c4Cl)Cl
Chemical ID:
7104580
Name [?]:
1-(1-adamantyl)-N-[(2,3-dichlorophenyl)methyl]ethanamine
SMILES [?]:
CC(C12CC3CC(C1)CC(C3)C2)NCc4cccc(c4Cl)Cl
InChi [?]:
InChI=1/C19H25Cl2N/c1-12(22-11-16-3-2-4-17(20)18(16)21)19-8-13-5-14(9-19)7-15(6-13)10-19/h2-4,12-15,22H,5-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,17,16,18,6,9,11,8,4,12,14,2,7,5,10,15,19,20,3,22,21,13/E:(5,6,7)(8,9,10)(13,14,15)/rA:22cCCCCCCCCCCCCNCCCCCCCClCl/rB:s1;s2;s3;s4;s5;s6;s3s7;s7;s9;s5s10;s3s10;s2;s13;s14;s15;d16;s17;d18;d15s19;s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H25Cl2N
All Atoms:47
Heavy Atoms:22
Chiral Atoms:1
ZAP Information [?]
Total:11.5082
Area:498.956
Solvation:-0.965723
Coulombic:-12.5547
Bond Count [?]
All:25
Single:22
Double:3
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:338.314
H-Bond Donors:1
H-Bond Acceptors:1
XLogP:6.92
LogP (Chemaxon):5.41

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Experimental Annotations

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Descriptor Annotations

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