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Chemical ID: 5028178

Chemical ID:

5028178

Name [?]:

2-[(2,3-dimethoxyphenyl)-(2-hydroxyethyl)amino]ethanol

SMILES [?]:

COc1cccc(c1OC)N(CCO)CCO

InChi [?]:

InChI=1/C12H19NO4/c1-16-11-5-3-4-10(12(11)17-2)13(6-8-14)7-9-15/h3-5,14-15H,6-9H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,10,5,6,4,12,15,13,16,7,3,8,11,14,17,2,9/E:(6,7)(8,9)(14,15)/rA:17nCOCCCCCCOCNCCOCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s12;s13;s11;s15;s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₉NO₄
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	1.5792
Area:	408.654
Solvation:	-8.63714
Coulombic:	-51.472

Bond Count [?]

All:	17
Single:	14
Double:	3
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	241.284
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	0.38
LogP (Chemaxon):	0.92

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