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Chemical ID: 6753641

Chemical ID:

6753641

Name [?]:

2-(3,4-dimethoxyphenyl)ethyl-isopropyl-ammonium

SMILES [?]:

CC(C)[NH2+]CCc1ccc(c(c1)OC)OC

InChi [?]:

InChI=1/C13H21NO2/c1-10(2)14-8-7-11-5-6-12(15-3)13(9-11)16-4/h5-6,9-10,14H,7-8H2,1-4H3/p+1

InChi Info:

AuxInfo=1/1/N:1,3,16,14,8,9,6,5,12,2,7,10,11,4,15,13/E:(1,2)/rA:16nCCCN+CCCCCCCCOCOC/rB:s1;s2;s2;s4;s5;s6;s7;d8;s9;d10;d7s11;s11;s13;s10;s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₂₂NO₂₊
All Atoms:	38
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	-27.8324
Area:	436.205
Solvation:	-38.7375
Coulombic:	22.2891

Bond Count [?]

All:	16
Single:	13
Double:	3
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	224.319
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.14
LogP (Chemaxon):	2.07

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