ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4980075

Chemical ID:

4980075

Name [?]:

1-(5-chloro-2-methoxy-phenyl)-2-(4-diethylaminophenyl)amino-ethanol

SMILES [?]:

CCN(CC)c1ccc(cc1)NCC(c2cc(ccc2OC)Cl)O

InChi [?]:

InChI=1/C19H25ClN2O2/c1-4-22(5-2)16-9-7-15(8-10-16)21-13-18(23)17-12-14(20)6-11-19(17)24-3/h6-12,18,21,23H,4-5,13H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,5,22,2,4,18,8,10,7,11,19,16,13,17,9,6,15,14,20,23,12,3,24,21/E:(1,2)(4,5)(7,8)(9,10)/rA:24cCCNCCCCCCCCNCCCCCCCCOCClO/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;d6s10;s9;s12;s13;s14;s15;d16;s17;d18;d15s19;s20;s21;s17;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₅ClN₂O₂
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	1

ZAP Information [?]

Total:	10.8676
Area:	589.709
Solvation:	-3.87516
Coulombic:	-43.7997

Bond Count [?]

All:	25
Single:	19
Double:	6
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	348.867
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	4.36
LogP (Chemaxon):	4.24

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