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Chemical ID: 4600994
Chemical ID:
4600994
Name [?]:
N-benzyl-2-(3,4-dichlorophenyl)-quinazolin-4-amine
SMILES [?]:
c1ccc(cc1)CNc2c3ccccc3nc(n2)c4ccc(c(c4)Cl)Cl
InChi [?]:
InChI=1/C21H15Cl2N3/c22-17-11-10-15(12-18(17)23)20-25-19-9-5-4-8-16(19)21(26-20)24-13-14-6-2-1-3-7-14/h1-12H,13H2,(H,24,25,26)
InChi Info:
AuxInfo=1/1/N:1,2,6,12,13,3,5,11,14,20,21,24,7,4,19,10,22,23,15,17,9,26,25,8,16,18/E:(2,3)(6,7)/rA:26nCCCCCCCNCCCCCCCNCNCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s12;d13;d10s14;s15;d16;d9s17;s17;s19;d20;s21;d22;d19s23;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H15Cl2N3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.2399 |
Area: | 592.899 |
Solvation: | -1.58253 |
Coulombic: | -28.5202 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 380.269 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 6.44 |
LogP (Chemaxon): | 6.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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