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Chemical ID: 4189426

Chemical ID:

4189426

Name [?]:

1-(2,6-dimethylphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-propan-2-ol

SMILES [?]:

Cc1cccc(c1OCC(CN2CCN(CC2)CCO)O)C

InChi [?]:

InChI=1/C17H28N2O3/c1-14-4-3-5-15(2)17(14)22-13-16(21)12-19-8-6-18(7-9-19)10-11-20/h3-5,16,20-21H,6-13H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,22,4,3,5,14,16,13,17,18,19,11,9,2,6,10,7,15,12,20,21,8/E:(1,2)(4,5)(6,7)(8,9)(14,15)/rA:22cCCCCCCCOCCCNCCNCCCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s12s16;s15;s18;s19;s10;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₈N₂O₃
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	1

ZAP Information [?]

Total:	7.08096
Area:	533.79
Solvation:	-6.26378
Coulombic:	-49.6514

Bond Count [?]

All:	23
Single:	20
Double:	3
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	308.416
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	0.5
LogP (Chemaxon):	1.69

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