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Chemical ID: 4528020

Chemical ID:

4528020

Name [?]:

2-(p-tolylaminomethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

SMILES [?]:

Cc1ccc(cc1)NCN2C(=O)C3CC=CCC3C2=O

InChi [?]:

InChI=1/C16H18N2O2/c1-11-6-8-12(9-7-11)17-10-18-15(19)13-4-2-3-5-14(13)16(18)20/h2-3,6-9,13-14,17H,4-5,10H2,1H3

InChi Info:

AuxInfo=1/0/N:1,15,16,14,17,3,7,4,6,9,2,5,13,18,11,19,8,10,12,20/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16)(19,20)/rA:20cCCCCCCCNCNCOCCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s11;s13;s14;d15;s16;s13s17;s10s18;d19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₈N₂O₂
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	2

ZAP Information [?]

Total:	8.25407
Area:	444.702
Solvation:	-2.86347
Coulombic:	-36.5841

Bond Count [?]

All:	22
Single:	16
Double:	6
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	270.326
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.07
LogP (Chemaxon):	2.6

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