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Chemical ID: 4414721

Chemical ID:

4414721

Name [?]:

N-(2-methoxyethyl)-3-(4-methyl-2-nitro-phenoxy)-propan-1-amine

SMILES [?]:

Cc1ccc(c(c1)[N+](=O)[O-])OCCCNCCOC

InChi [?]:

InChI=1/C13H20N2O4/c1-11-4-5-13(12(10-11)15(16)17)19-8-3-6-14-7-9-18-2/h4-5,10,14H,3,6-9H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,19,13,3,4,14,16,12,17,7,2,6,5,15,8,9,10,18,11/E:(16,17)/CRV:15.5/rA:19nCCCCCCCN+OO-OCCCNCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s5;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₂₀N₂O₄
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	0.760958
Area:	498.055
Solvation:	-11.6904
Coulombic:	-33.4466

Bond Count [?]

All:	19
Single:	15
Double:	4
Rotors:	9
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	268.309
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	1.92
LogP (Chemaxon):	1.72

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