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Chemical ID: 7973110
Chemical ID:
7973110
Name [?]:
3-(4-chlorophenyl)-7-ethoxy-2,2-dimethyl-chroman-4-amine
SMILES [?]:
CCOc1ccc2c(c1)OC([C@H]([C@@H]2N)c3ccc(cc3)Cl)(C)C
InChi [?]:
InChI=1/C19H22ClNO2/c1-4-22-14-9-10-15-16(11-14)23-19(2,3)17(18(15)21)12-5-7-13(20)8-6-12/h5-11,17-18H,4,21H2,1-3H3/t17-,18+/m0/s1
InChi Info:
AuxInfo=1/0/N:1,22,23,2,16,20,17,19,5,6,9,15,18,4,7,8,12,13,11,21,14,3,10/E:(2,3)(5,6)(7,8)/it:im/rA:23cCCOCCCCCCOCCCNCCCCCCClCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;s11;s7s12;s13;s12;s15;d16;s17;d18;d15s19;s18;s11;s11;/rC:-.6567,1.9931,.2446;-.5132,.4769,.3915;-1.6987,-.1622,-.0862;-1.5135,-1.4996,.0687;-.3307,-1.9791,.6141;-.1493,-3.3384,.7626;-1.1393,-4.2282,.3746;-2.3243,-3.7603,-.161;-2.5053,-2.3845,-.3114;-3.3507,-4.5585,-.538;-2.8784,-5.8528,-.8803;-2.1836,-6.4703,.3406;-.8722,-5.7044,.5508;-.3672,-5.9552,1.9073;-1.8921,-7.9263,.0834;-.9055,-8.285,-.816;-.6377,-9.6202,-1.0524;-1.3573,-10.5978,-.3886;-2.3445,-10.2382,.5115;-2.6076,-8.9027,.7512;-1.0218,-12.2751,-.6853;-4.0573,-6.7338,-1.2985;-1.8819,-5.745,-2.0362;
Chemical Details
Atom Count
Formula: | C19H22ClNO2 |
All Atoms: | 45 |
Heavy Atoms: | 23 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.68925 |
Area: | 520.117 |
Solvation: | -3.31369 |
Coulombic: | -29.9423 |
Bond Count [?]
All: | 47 |
Single: | 41 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 331.836 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 4.53 |
LogP (Chemaxon): | 3.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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