ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6497031

Chemical ID:

6497031

Name [?]:

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

SMILES [?]:

CC1CC[NH+](CC1)CC(COc2ccc(cc2)OC)O

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,19,14,16,13,17,3,7,4,6,8,10,2,9,15,12,5,20,18,11/E:(3,4)(5,6)(7,8)(9,10)/rA:20cCCCCN+CCCCCOCCCCCCOCO/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s15;s18;s9;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₆NO₃₊
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	1

ZAP Information [?]

Total:	-21.902
Area:	498.711
Solvation:	-34.3698
Coulombic:	-1.28221

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:	2.4
LogP (Chemaxon):	2.2

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value