ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4181862

Chemical ID:

4181862

Name [?]:

N-(benzo[1,3]dioxol-5-ylmethyl)pentan-3-amine

SMILES [?]:

CCC(CC)NCc1ccc2c(c1)OCO2

InChi [?]:

InChI=1/C13H19NO2/c1-3-11(4-2)14-8-10-5-6-12-13(7-10)16-9-15-12/h5-7,11,14H,3-4,8-9H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,5,2,4,9,10,13,7,15,8,3,11,12,6,16,14/E:(1,2)(3,4)/rA:16nCCCCCNCCCCCCCOCO/rB:s1;s2;s3;s4;s3;s6;s7;s8;d9;s10;d11;d8s12;s12;s14;s11s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₉NO₂
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	7.7945
Area:	411.464
Solvation:	-2.4921
Coulombic:	-26.4752

Bond Count [?]

All:	17
Single:	14
Double:	3
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	221.296
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.89
LogP (Chemaxon):	2.95

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