ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5600646

Chemical ID:

5600646

Name [?]:

1-(3-azepan-1-ylpropylamino)-3-[1-(4-chlorophenyl)ethoxy]propan-2-ol

SMILES [?]:

CC(c1ccc(cc1)Cl)OCC(CNCCCN2CCCCCC2)O

InChi [?]:

InChI=1/C20H33ClN2O2/c1-17(18-7-9-19(21)10-8-18)25-16-20(24)15-22-11-6-14-23-12-4-2-3-5-13-23/h7-10,17,20,22,24H,2-6,11-16H2,1H3

InChi Info:

AuxInfo=1/0/N:1,21,22,20,23,16,4,8,5,7,15,19,24,17,13,11,2,3,6,12,9,14,18,25,10/E:(2,3)(4,5)(7,8)(9,10)(12,13)/rA:25cCCCCCCCCClOCCCNCCCNCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s2;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s18s23;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₃₃ClN₂O₂
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	2

ZAP Information [?]

Total:	10.8522
Area:	637.824
Solvation:	-5.09346
Coulombic:	-39.7919

Bond Count [?]

All:	26
Single:	23
Double:	3
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	368.941
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	3.25
LogP (Chemaxon):	3.12

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