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Chemical ID: 7042785

Chemical ID:

7042785

Name [?]:

1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(3-methylphenoxy)-propan-2-ol

SMILES [?]:

Cc1cccc(c1)OCC(CN2CCN(CC2)CCO)O

InChi [?]:

InChI=1/C16H26N2O3/c1-14-3-2-4-16(11-14)21-13-15(20)12-18-7-5-17(6-8-18)9-10-19/h2-4,11,15,19-20H,5-10,12-13H2,1H3

InChi Info:

AuxInfo=1/0/N:1,4,3,5,14,16,13,17,18,19,7,11,9,2,10,6,15,12,20,21,8/E:(5,6)(7,8)/rA:21cCCCCCCCOCCCNCCNCCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;s11;s12;s13;s14;s15;s12s16;s15;s18;s19;s10;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₆N₂O₃
All Atoms:	47
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	6.4687
Area:	521.581
Solvation:	-6.57082
Coulombic:	-49.2514

Bond Count [?]

All:	22
Single:	19
Double:	3
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	294.389
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	0.49
LogP (Chemaxon):	1.23

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