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Chemical ID: 4685858
Chemical ID:
4685858
Name [?]:
N-benzyl-3-methyl-butane-1,2-diamine
SMILES [?]:
CC(C)C(CNCc1ccccc1)N
InChi [?]:
InChI=1/C12H20N2/c1-10(2)12(13)9-14-8-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9,13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,11,10,12,9,13,7,5,2,8,4,14,6/E:(1,2)(4,5)(6,7)/rA:14cCCCCCNCCCCCCCN/rB:s1;s2;s2;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s4;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H20N2 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.68928 |
Area: | 401.501 |
Solvation: | -1.34824 |
Coulombic: | -23.3759 |
Bond Count [?]
All: | 14 |
Single: | 11 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 192.301 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 2 |
XLogP: | 1.87 |
LogP (Chemaxon): | 2.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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