ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7105595

Chemical ID:

7105595

Name [?]:

2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylamino]-1-phenyl-ethanol

SMILES [?]:

c1ccc(cc1)C(CNCc2ccc(cc2)OCc3ccccc3Cl)O

InChi [?]:

InChI=1/C22H22ClNO2/c23-21-9-5-4-8-19(21)16-26-20-12-10-17(11-13-20)14-24-15-22(25)18-6-2-1-3-7-18/h1-13,22,24-25H,14-16H2

InChi Info:

AuxInfo=1/0/N:1,2,6,21,22,3,5,20,23,12,16,13,15,10,8,18,11,4,19,14,24,7,25,9,26,17/E:(2,3)(6,7)(10,11)(12,13)/rA:26cCCCCCCCCNCCCCCCCOCCCCCCCClO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s14;s17;s18;s19;d20;s21;d22;d19s23;s24;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂ClNO₂
All Atoms:	48
Heavy Atoms:	26
Chiral Atoms:	1

ZAP Information [?]

Total:	11.5231
Area:	621.117
Solvation:	-4.00483
Coulombic:	-37.7231

Bond Count [?]

All:	28
Single:	19
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	367.868
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	4.88
LogP (Chemaxon):	5.02

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