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Chemical ID: 5515505

Chemical ID:

5515505

Name [?]:

1-(3-isopropoxypropylamino)-3-(2,3,6-trimethylphenoxy)-propan-2-ol

SMILES [?]:

Cc1ccc(c(c1C)OCC(CNCCCOC(C)C)O)C

InChi [?]:

InChI=1/C18H31NO3/c1-13(2)21-10-6-9-19-11-17(20)12-22-18-15(4)8-7-14(3)16(18)5/h7-8,13,17,19-20H,6,9-12H2,1-5H3

InChi Info:

AuxInfo=1/0/N:19,20,1,22,8,15,3,4,14,16,12,10,18,2,5,7,11,6,13,21,17,9/E:(1,2)/rA:22cCCCCCCCCOCCCNCCCOCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₃₁NO₃
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	1

ZAP Information [?]

Total:	8.63846
Area:	574.302
Solvation:	-5.71909
Coulombic:	-40.6597

Bond Count [?]

All:	22
Single:	19
Double:	3
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	309.444
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	2.82
LogP (Chemaxon):	3.08

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