ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7514157

Chemical ID:

7514157

Name [?]:

2-(4-bromophenoxy)-N-(3-dimethylaminopropyl)acetamide

SMILES [?]:

CN(C)CCCNC(=O)COc1ccc(cc1)Br

InChi [?]:

InChI=1/C13H19BrN2O2/c1-16(2)9-3-8-15-13(17)10-18-12-6-4-11(14)5-7-12/h4-7H,3,8-10H2,1-2H3,(H,15,17)

InChi Info:

AuxInfo=1/1/N:1,3,5,14,16,13,17,6,4,10,15,12,8,18,7,2,9,11/E:(1,2)(4,5)(6,7)/rA:18nCNCCCCNCOCOCCCCCCBr/rB:s1;s2;s2;s4;s5;s6;s7;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s15;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₉BrN₂O₂
All Atoms:	37
Heavy Atoms:	18
Chiral Atoms:	None

ZAP Information [?]

Total:	8.2363
Area:	497.17
Solvation:	-4.19295
Coulombic:	-33.3155

Bond Count [?]

All:	18
Single:	14
Double:	4
Rotors:	8
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	2.12
LogP (Chemaxon):	None

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