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Chemical ID: 3966912
Chemical ID:
3966912
Name [?]:
1,3-bis(2-ethylhexyl)-5-methyl-hexahydropyrimidin-5-amine
SMILES [?]:
CCCCC(CC)CN1CC(CN(C1)CC(CC)CCCC)(C)N
InChi [?]:
InChI=1/C21H45N3/c1-6-10-12-19(8-3)14-23-16-21(5,22)17-24(18-23)15-20(9-4)13-11-7-2/h19-20H,6-18,22H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,22,7,18,23,2,21,6,17,3,20,4,19,8,15,10,12,14,5,16,11,24,9,13/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(23,24)/rA:24cCCCCCCCCNCCCNCCCCCCCCCCN/rB:s1;s2;s3;s4;s5;s6;s5;s8;s9;s10;s11;s12;s9s13;s13;s15;s16;s17;s16;s19;s20;s21;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H45N3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 13.1882 |
Area: | 622.624 |
Solvation: | -2.37745 |
Coulombic: | -24.2464 |
Bond Count [?]
All: | 24 |
Single: | 24 |
Double: | 0 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 339.602 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 6.23 |
LogP (Chemaxon): | 5.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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