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Chemical ID: 4648510

Chemical ID:

4648510

Name [?]:

[1-(2,5-dioxabicyclo[4.4.0]deca-6,8,10-trien-8-yl)cyclopentyl]methanamine

SMILES [?]:

c1cc2c(cc1C3(CCCC3)CN)OCCO2

InChi [?]:

InChI=1/C14H19NO2/c15-10-14(5-1-2-6-14)11-3-4-12-13(9-11)17-8-7-16-12/h3-4,9H,1-2,5-8,10,15H2

InChi Info:

AuxInfo=1/0/N:9,10,1,2,8,11,16,15,5,12,6,3,4,7,13,17,14/E:(1,2)(5,6)/rA:17nCCCCCCCCCCCCNOCCO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s7s10;s7;s12;s4;s14;s15;s3s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₉NO₂
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	7.52011
Area:	398.022
Solvation:	-2.43043
Coulombic:	-30.1535

Bond Count [?]

All:	19
Single:	16
Double:	3
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	233.306
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.21
LogP (Chemaxon):	1.93

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value