ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7109760

Chemical ID:

7109760

Name [?]:

N-[(3-benzyloxyphenyl)methyl]-1-(4-methoxyphenyl)-methanamine

SMILES [?]:

COc1ccc(cc1)CNCc2cccc(c2)OCc3ccccc3

InChi [?]:

InChI=1/C22H23NO2/c1-24-21-12-10-18(11-13-21)15-23-16-20-8-5-9-22(14-20)25-17-19-6-3-2-4-7-19/h2-14,23H,15-17H2,1H3

InChi Info:

AuxInfo=1/0/N:1,23,22,24,14,21,25,13,15,5,7,4,8,17,9,11,19,6,20,12,3,16,10,2,18/E:(3,4)(6,7)(10,11)(12,13)/rA:25nCOCCCCCCCNCCCCCCCOCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s19;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃NO₂
All Atoms:	48
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	10.2442
Area:	592.88
Solvation:	-4.5778
Coulombic:	-26.8317

Bond Count [?]

All:	27
Single:	18
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	333.424
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.78
LogP (Chemaxon):	4.62

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