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Chemical ID: 5157356

Chemical ID:

5157356

Name [?]:

N'-(4,5-dimethyl-2-nitro-phenyl)-N,N-diethyl-propane-1,3-diamine

SMILES [?]:

CCN(CC)CCCNc1cc(c(cc1[N+](=O)[O-])C)C

InChi [?]:

InChI=1/C15H25N3O2/c1-5-17(6-2)9-7-8-16-14-10-12(3)13(4)11-15(14)18(19)20/h10-11,16H,5-9H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,5,20,19,2,4,7,8,6,11,14,12,13,10,15,9,3,16,17,18/E:(1,2)(5,6)(19,20)/CRV:18.5/rA:20nCCNCCCCCNCCCCCCN+OO-CC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s15;d16;s16;s13;s12;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₅N₃O₂
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	6.69446
Area:	519.939
Solvation:	-6.30401
Coulombic:	-30.9657

Bond Count [?]

All:	20
Single:	16
Double:	4
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	279.378
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.01
LogP (Chemaxon):	3.87

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