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Chemical ID: 7974260
Chemical ID:
7974260
Name [?]:
[2-(4-ethylpiperazin-1-yl)-3-quinolyl]methanamine
SMILES [?]:
CC[N@@]1CC[N@](CC1)c2c(cc3ccccc3n2)CN
InChi [?]:
InChI=1/C16H22N4/c1-2-19-7-9-20(10-8-19)16-14(12-17)11-13-5-3-4-6-15(13)18-16/h3-6,11H,2,7-10,12,17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,14,15,13,16,4,8,5,7,11,19,12,10,17,9,20,18,3,6/E:(7,8)(9,10)/rA:20cCCNCCNCCCCCCCCCCCNCN/rB:s1;s2;s3;s4;s5;s6;s3s7;s6;s9;d10;s11;s12;d13;s14;d15;d12s16;d9s17;s10;s19;/rC:.0688,.9379,3.7139;-.1018,.2221,2.3725;-1.4889,-.2425,2.2382;-1.6211,-1.4288,3.093;-3.0098,-2.0421,2.9101;-3.1703,-2.4961,1.5233;-3.0381,-1.3098,.6685;-1.6494,-.6965,.8514;-4.4798,-2.9347,1.3965;-4.7243,-4.2386,.9413;-6.0053,-4.6832,.8123;-7.055,-3.803,1.1463;-8.3977,-4.1965,1.0373;-9.3858,-3.3197,1.3691;-9.0811,-2.0361,1.8158;-7.7896,-1.6218,1.9328;-6.7429,-2.4985,1.6002;-5.4646,-2.1189,1.7116;-3.5718,-5.1458,.595;-2.9853,-5.6852,1.829;
Chemical Details
Atom Count
Formula: | C16H22N4 |
All Atoms: | 42 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.52797 |
Area: | 462.591 |
Solvation: | -2.03679 |
Coulombic: | -30.3968 |
Bond Count [?]
All: | 44 |
Single: | 39 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 270.373 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 2.25 |
LogP (Chemaxon): | 2.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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