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Chemical ID: 4414156
Chemical ID:
4414156
Name [?]:
N-[4-(5-isopropyl-2-methyl-phenoxy)butyl]ethane-1,2-diamine
SMILES [?]:
Cc1ccc(cc1OCCCCNCCN)C(C)C
InChi [?]:
InChI=1/C16H28N2O/c1-13(2)15-7-6-14(3)16(12-15)19-11-5-4-9-18-10-8-17/h6-7,12-13,18H,4-5,8-11,17H2,1-3H3
InChi Info:
AuxInfo=1/0/N:18,19,1,11,10,3,4,15,12,14,9,6,17,2,5,7,16,13,8/E:(1,2)/rA:19nCCCCCCCOCCCCNCCNCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s5;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H28N2O |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.594 |
Area: | 523.527 |
Solvation: | -2.49414 |
Coulombic: | -30.2947 |
Bond Count [?]
All: | 19 |
Single: | 16 |
Double: | 3 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 264.406 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 3.12 |
LogP (Chemaxon): | 2.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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