ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4178862

Chemical ID:

4178862

Name [?]:

N-(p-tolylmethyl)benzo[1,3]dioxol-5-amine

SMILES [?]:

Cc1ccc(cc1)CNc2ccc3c(c2)OCO3

InChi [?]:

InChI=1/C15H15NO2/c1-11-2-4-12(5-3-11)9-16-13-6-7-14-15(8-13)18-10-17-14/h2-8,16H,9-10H2,1H3

InChi Info:

AuxInfo=1/0/N:1,3,7,4,6,11,12,15,8,17,2,5,10,13,14,9,18,16/E:(2,3)(4,5)/rA:18nCCCCCCCCNCCCCCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;s13s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₅NO₂
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	8.26589
Area:	437.822
Solvation:	-2.67966
Coulombic:	-29.5884

Bond Count [?]

All:	20
Single:	14
Double:	6
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	241.285
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.57
LogP (Chemaxon):	3.55

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