ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4559941

Chemical ID:

4559941

Name [?]:

4-[2-(2,2-dimethyltetrahydropyran-4-yl)ethylaminomethyl]-2-methoxy-phenol

SMILES [?]:

CC1(CC(CCO1)CCNCc2ccc(c(c2)OC)O)C

InChi [?]:

InChI=1/C17H27NO3/c1-17(2)11-13(7-9-21-17)6-8-18-12-14-4-5-15(19)16(10-14)20-3/h4-5,10,13,18-19H,6-9,11-12H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,21,19,13,14,8,5,9,6,17,3,11,4,12,15,16,2,10,20,18,7/E:(1,2)/rA:21cCCCCCCOCCNCCCCCCCOCOC/rB:s1;s2;s3;s4;s5;s2s6;s4;s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₇NO₃
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	7.8442
Area:	519.093
Solvation:	-5.13311
Coulombic:	-40.4392

Bond Count [?]

All:	22
Single:	19
Double:	3
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	293.401
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	2.83
LogP (Chemaxon):	1.78

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