ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7061797

Chemical ID:

7061797

Name [?]:

N-[3-(2,4-dichlorophenoxy)propyl]-N-methyl-butan-1-amine

SMILES [?]:

CCCCN(C)CCCOc1ccc(cc1Cl)Cl

InChi [?]:

InChI=1/C14H21Cl2NO/c1-3-4-8-17(2)9-5-10-18-14-7-6-12(15)11-13(14)16/h6-7,11H,3-5,8-10H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,6,2,3,8,13,12,4,7,9,15,14,16,11,18,17,5,10/rA:18cCCCCNCCCCOCCCCCCClCl/rB:s1;s2;s3;s4;s5;s5;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s16;s14;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₂₁Cl₂NO
All Atoms:	39
Heavy Atoms:	18
Chiral Atoms:	1

ZAP Information [?]

Total:	10.6074
Area:	524.229
Solvation:	-2.49834
Coulombic:	-14.5504

Bond Count [?]

All:	18
Single:	15
Double:	3
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	290.228
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.74
LogP (Chemaxon):	4.07

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