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Chemical ID: 7971722
Chemical ID:
7971722
Name [?]:
2-(3,4-dimethoxyphenyl)-2-(4-ethylpiperazin-1-yl)-ethanamine
SMILES [?]:
CC[N@@]1CC[N@](CC1)[C@H](CN)c2ccc(c(c2)OC)OC
InChi [?]:
InChI=1/C16H27N3O2/c1-4-18-7-9-19(10-8-18)14(12-17)13-5-6-15(20-2)16(11-13)21-3/h5-6,11,14H,4,7-10,12,17H2,1-3H3/t14-/m1/s1
InChi Info:
AuxInfo=1/0/N:1,21,19,2,13,14,4,8,5,7,17,10,12,9,15,16,11,3,6,20,18/E:(7,8)(9,10)/it:im/rA:21cCCNCCNCCCCNCCCCCCOCOC/rB:s1;s2;s3;s4;s5;s6;s3s7;s6;s9;s10;s9;s12;d13;s14;d15;d12s16;s16;s18;s15;s20;/rC:.1977,1.7274,-.147;.1578,.1987,-.0958;.8123,-.3485,-1.2917;-.1319,-.1812,-2.4033;.4334,-.8406,-3.6618;.5788,-2.2845,-3.4397;1.523,-2.4518,-2.3281;.9577,-1.7924,-1.0696;1.2333,-2.8317,-4.6356;.3243,-2.6337,-5.8502;1.0119,-3.1074,-7.0588;1.4932,-4.3028,-4.4372;.5427,-5.094,-3.8191;.7764,-6.4439,-3.6348;1.9652,-7.0071,-4.0703;2.9217,-6.2108,-4.6929;2.6791,-4.8593,-4.8788;4.09,-6.7589,-5.1221;4.8509,-5.7016,-5.7096;2.1969,-8.3349,-3.8894;1.0459,-8.8691,-3.2322;
Chemical Details
Atom Count
Formula: | C16H27N3O2 |
All Atoms: | 48 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.29365 |
Area: | 498.362 |
Solvation: | -5.16541 |
Coulombic: | -36.3511 |
Bond Count [?]
All: | 49 |
Single: | 46 |
Double: | 3 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 293.405 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 0.73 |
LogP (Chemaxon): | 0.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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