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Chemical ID: 4172181
Chemical ID:
4172181
Name [?]:
1-[(4-ethylphenyl)methyl]-4-methyl-1,4-diazepane
SMILES [?]:
CCc1ccc(cc1)CN2CCCN(CC2)C
InChi [?]:
InChI=1/C15H24N2/c1-3-14-5-7-15(8-6-14)13-17-10-4-9-16(2)11-12-17/h5-8H,3-4,9-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,17,2,12,4,8,5,7,13,11,15,16,9,3,6,14,10/E:(5,6)(7,8)/rA:17cCCCCCCCCCNCCCNCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;s13;s14;s10s15;s14;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H24N2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.38151 |
Area: | 434.404 |
Solvation: | -1.47859 |
Coulombic: | -11.6147 |
Bond Count [?]
All: | 18 |
Single: | 15 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 232.365 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.67 |
LogP (Chemaxon): | 2.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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