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Chemical ID: 5080452

Chemical ID:

5080452

Name [?]:

N-methyl-N-[(4-nitrophenyl)methyl]aniline

SMILES [?]:

CN(Cc1ccc(cc1)[N+](=O)[O-])c2ccccc2

InChi [?]:

InChI=1/C14H14N2O2/c1-15(13-5-3-2-4-6-13)11-12-7-9-14(10-8-12)16(17)18/h2-10H,11H2,1H3

InChi Info:

AuxInfo=1/0/N:1,16,15,17,14,18,5,9,6,8,3,4,13,7,2,10,11,12/E:(3,4)(5,6)(7,8)(9,10)(17,18)/CRV:16.5/rA:18cCNCCCCCCCN+OO-CCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;s2;s13;d14;s15;d16;d13s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₄N₂O₂
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	1

ZAP Information [?]

Total:	4.02864
Area:	430.175
Solvation:	-6.72574
Coulombic:	-20.5202

Bond Count [?]

All:	19
Single:	12
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	242.273
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	3.71
LogP (Chemaxon):	4.04

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