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Chemical ID: 7090641
Chemical ID:
7090641
Name [?]:
1-phenethyl-1,4-diazepane
SMILES [?]:
c1ccc(cc1)CCN2CCCNCC2
InChi [?]:
InChI=1/C13H20N2/c1-2-5-13(6-3-1)7-11-15-10-4-8-14-9-12-15/h1-3,5-6,14H,4,7-12H2
InChi Info:
AuxInfo=1/0/N:1,2,6,11,3,5,7,12,14,10,8,15,4,13,9/E:(2,3)(5,6)/rA:15cCCCCCCCCNCCCNCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s12;s13;s9s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H20N2 |
All Atoms: | 35 |
Heavy Atoms: | 15 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.52863 |
Area: | 395.591 |
Solvation: | -1.36116 |
Coulombic: | -15.5429 |
Bond Count [?]
All: | 16 |
Single: | 13 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 204.311 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.69 |
LogP (Chemaxon): | 1.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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