ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5578543

Chemical ID:

5578543

Name [?]:

1-[(4-ethoxyphenyl)methyl-methyl-amino]-3-(tetrahydrofuran-2-ylmethoxy)propan-2-ol

SMILES [?]:

CCOc1ccc(cc1)CN(C)CC(COCC2CCCO2)O

InChi [?]:

InChI=1/C18H29NO4/c1-3-22-17-8-6-15(7-9-17)11-19(2)12-16(20)13-21-14-18-5-4-10-23-18/h6-9,16,18,20H,3-5,10-14H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,12,2,20,19,6,8,5,9,21,10,13,15,17,7,14,4,18,11,23,16,3,22/E:(6,7)(8,9)/rA:23cCCOCCCCCCCNCCCCOCCCCCOO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s11;s11;s13;s14;s15;s16;s17;s18;s19;s20;s18s21;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₉NO₄
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	3

ZAP Information [?]

Total:	5.83663
Area:	579.608
Solvation:	-8.65357
Coulombic:	-43.2156

Bond Count [?]

All:	24
Single:	21
Double:	3
Rotors:	10
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	323.427
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	1.6
LogP (Chemaxon):	1.72

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