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Chemical ID: 4182808

Chemical ID:

4182808

Name [?]:

N-[(2,3-dimethoxyphenyl)methyl]-2-methyl-4-nitro-aniline

SMILES [?]:

Cc1cc(ccc1NCc2cccc(c2OC)OC)[N+](=O)[O-]

InChi [?]:

InChI=1/C16H18N2O4/c1-11-9-13(18(19)20)7-8-14(11)17-10-12-5-4-6-15(21-2)16(12)22-3/h4-9,17H,10H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,19,17,12,11,13,5,6,3,9,2,10,4,7,14,15,8,20,21,22,18,16/E:(19,20)/CRV:18.5/rA:22nCCCCCCCNCCCCCCCOCOCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s15;s16;s14;s18;s4;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₈N₂O₄
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	3.16804
Area:	499.634
Solvation:	-9.32282
Coulombic:	-38.7975

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	302.325
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	2.93
LogP (Chemaxon):	3.31

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