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Chemical ID: 3918397

Chemical ID:

3918397

Name [?]:

N-isopropyl-4-methyl-8-(p-tolyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine

SMILES [?]:

Cc1ccc(cc1)c2c(n3ccc(cc3n2)C)NC(C)C

InChi [?]:

InChI=1/C18H21N3/c1-12(2)19-18-17(15-7-5-13(3)6-8-15)20-16-11-14(4)9-10-21(16)18/h5-12,19H,1-4H3

InChi Info:

AuxInfo=1/0/N:20,21,1,17,3,7,4,6,12,11,14,19,2,13,5,15,8,9,18,16,10/E:(1,2)(5,6)(7,8)/rA:21nCCCCCCCCCNCCCCCNCNCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;d11;s12;d13;s10s14;s8d15;s13;s9;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₁N₃
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	10.412
Area:	479.03
Solvation:	-1.56377
Coulombic:	-25.4869

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	279.38
H-Bond Donors:	1
H-Bond Acceptors:	1
XLogP:	4.76
LogP (Chemaxon):	4.63

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value