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Chemical ID: 6725419

Chemical ID:

6725419

Name [?]:

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

SMILES [?]:

Cc1ccc(c(c1)C)OCC(C[NH+]2CCCCC2)O

InChi [?]:

InChI=1/C16H25NO2/c1-13-6-7-16(14(2)10-13)19-12-15(18)11-17-8-4-3-5-9-17/h6-7,10,15,18H,3-5,8-9,11-12H2,1-2H3/p+1

InChi Info:

AuxInfo=1/1/N:1,8,16,15,17,3,4,14,18,7,12,10,2,6,11,5,13,19,9/E:(4,5)(8,9)/rA:19cCCCCCCCCOCCCN+CCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;s10;s11;s12;s13;s14;s15;s16;s13s17;s11;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₆NO₂₊
All Atoms:	45
Heavy Atoms:	19
Chiral Atoms:	1

ZAP Information [?]

Total:	-20.7193
Area:	481.39
Solvation:	-32.7541
Coulombic:	5.09731

Bond Count [?]

All:	20
Single:	17
Double:	3
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	264.383
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.64
LogP (Chemaxon):	3.06

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