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Chemical ID: 7104639
Chemical ID:
7104639
Name [?]:
N-[(2,3-dichlorophenyl)methyl]adamantan-2-amine
SMILES [?]:
c1cc(c(c(c1)Cl)Cl)CNC2C3CC4CC(C3)CC2C4
InChi [?]:
InChI=1/C17H21Cl2N/c18-15-3-1-2-12(16(15)19)9-20-17-13-5-10-4-11(7-13)8-14(17)6-10/h1-3,10-11,13-14,17,20H,4-9H2
InChi Info:
AuxInfo=1/0/N:1,2,6,15,13,20,17,18,9,14,16,3,12,19,5,4,11,7,8,10/E:(5,6,7,8)(10,11)(13,14)/rA:20nCCCCCCClClCNCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s5;s4;s3;s9;s10;s11;s12;s13;s14;s15;s12s16;s16;s11s18;s14s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H21Cl2N |
All Atoms: | 41 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5116 |
Area: | 457.642 |
Solvation: | -0.929473 |
Coulombic: | -12.0536 |
Bond Count [?]
All: | 23 |
Single: | 20 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 310.261 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 5.54 |
LogP (Chemaxon): | 4.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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