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Chemical ID: 5173348

Chemical ID:

5173348

Name [?]:

1-(3,6-dihydro-2H-pyridin-1-yl)-3-(2-isopropyl-5-methyl-phenoxy)-propan-2-ol

SMILES [?]:

Cc1ccc(c(c1)OCC(CN2CCC=CC2)O)C(C)C

InChi [?]:

InChI=1/C18H27NO2/c1-14(2)17-8-7-15(3)11-18(17)21-13-16(20)12-19-9-5-4-6-10-19/h4-5,7-8,11,14,16,20H,6,9-10,12-13H2,1-3H3

InChi Info:

AuxInfo=1/0/N:20,21,1,15,16,14,3,4,17,13,7,11,9,19,2,10,5,6,12,18,8/E:(1,2)/rA:21cCCCCCCCOCCCNCCCCCOCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;s11;s12;s13;s14;d15;s12s16;s10;s5;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₇NO₂
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	2

ZAP Information [?]

Total:	8.72774
Area:	516.136
Solvation:	-4.17566
Coulombic:	-30.8311

Bond Count [?]

All:	22
Single:	18
Double:	4
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	289.413
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.3
LogP (Chemaxon):	3.67

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