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Chemical ID: 4520769

Chemical ID:

4520769

Name [?]:

1-[bis(2-hydroxyethyl)amino]-3-(3-ethyl-5-methyl-phenoxy)-propan-2-ol

SMILES [?]:

CCc1cc(cc(c1)OCC(CN(CCO)CCO)O)C

InChi [?]:

InChI=1/C16H27NO4/c1-3-14-8-13(2)9-16(10-14)21-12-15(20)11-17(4-6-18)5-7-19/h8-10,15,18-20H,3-7,11-12H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,21,2,14,17,15,18,4,6,8,12,10,5,3,11,7,13,16,19,20,9/E:(4,5)(6,7)(18,19)/rA:21cCCCCCCCCOCCCNCCOCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;s11;s12;s13;s14;s15;s13;s17;s18;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₇NO₄
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	5.9164
Area:	529.123
Solvation:	-7.31167
Coulombic:	-61.3973

Bond Count [?]

All:	21
Single:	18
Double:	3
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	297.39
H-Bond Donors:	3
H-Bond Acceptors:	5
XLogP:	1.04
LogP (Chemaxon):	1.84

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value