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Chemical ID: 4414443

Chemical ID:

4414443

Name [?]:

N-(3-methoxypropyl)-4-(4-methyl-2-nitro-phenoxy)-butan-1-amine

SMILES [?]:

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

InChi [?]:

InChI=1/C15H24N2O4/c1-13-6-7-15(14(12-13)17(18)19)21-11-4-3-8-16-9-5-10-20-2/h6-7,12,16H,3-5,8-11H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,21,14,13,18,3,4,15,17,19,12,7,2,6,5,16,8,9,10,20,11/E:(18,19)/CRV:17.5/rA:21nCCCCCCCN+OO-OCCCCNCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s5;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₄N₂O₄
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	2.92797
Area:	554.705
Solvation:	-10.9397
Coulombic:	-34.7983

Bond Count [?]

All:	21
Single:	17
Double:	4
Rotors:	11
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	296.362
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	2.64
LogP (Chemaxon):	2.22

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value