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Chemical ID: 5413563

Chemical ID:

5413563

Name [?]:

4-amino-2-(p-tolylmethyl)isoindoline-1,3-dione

SMILES [?]:

Cc1ccc(cc1)CN2C(=O)c3cccc(c3C2=O)N

InChi [?]:

InChI=1/C16H14N2O2/c1-10-5-7-11(8-6-10)9-18-15(19)12-3-2-4-13(17)14(12)16(18)20/h2-8H,9,17H2,1H3

InChi Info:

AuxInfo=1/0/N:1,14,13,15,3,7,4,6,8,2,5,12,16,17,10,18,20,9,11,19/E:(5,6)(7,8)/rA:20nCCCCCCCCNCOCCCCCCCON/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s9s17;d18;s16;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₄N₂O₂
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	8.86281
Area:	443.231
Solvation:	-2.21796
Coulombic:	-44.4135

Bond Count [?]

All:	22
Single:	14
Double:	8
Rotors:	2
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	266.295
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	2.46
LogP (Chemaxon):	2.74

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value