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Chemical ID: 6725412

Chemical ID:

6725412

Name [?]:

1-(3-methoxyphenoxy)-3-(3-methyl-3,4,5,6-tetrahydro-2H-pyridin-1-yl)-propan-2-ol

SMILES [?]:

CC1CCC[NH+](C1)CC(COc2cccc(c2)OC)O

InChi [?]:

InChI=1/C16H25NO3/c1-13-5-4-8-17(10-13)11-14(18)12-20-16-7-3-6-15(9-16)19-2/h3,6-7,9,13-14,18H,4-5,8,10-12H2,1-2H3/p+1

InChi Info:

AuxInfo=1/1/N:1,19,14,4,3,15,13,5,17,7,8,10,2,9,16,12,6,20,18,11/rA:20cCCCCCN+CCCCOCCCCCCOCO/rB:s1;s2;s3;s4;s5;s2s6;s6;s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s9;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₆NO₃₊
All Atoms:	46
Heavy Atoms:	20
Chiral Atoms:	3

ZAP Information [?]

Total:	-21.8034
Area:	498.588
Solvation:	-34.2681
Coulombic:	-1.58699

Bond Count [?]

All:	21
Single:	18
Double:	3
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	280.383
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	2.19
LogP (Chemaxon):	2.27

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