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Chemical ID: 7106804

Chemical ID:

7106804

Name [?]:

N'-[(3-chloro-4,5-dimethoxy-phenyl)methyl]-N-methyl-propane-1,3-diamine

SMILES [?]:

CNCCCNCc1cc(c(c(c1)Cl)OC)OC

InChi [?]:

InChI=1/C13H21ClN2O2/c1-15-5-4-6-16-9-10-7-11(14)13(18-3)12(8-10)17-2/h7-8,15-16H,4-6,9H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,18,16,4,3,5,13,9,7,8,12,10,11,14,2,6,17,15/rA:18nCNCCCNCCCCCCCClOCOC/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s12;s11;s15;s10;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₂₁ClN₂O₂
All Atoms:	39
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	7.94886
Area:	494.114
Solvation:	-4.40399
Coulombic:	-32.7048

Bond Count [?]

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

Chemical Properties

Molecular Weight:	272.771
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	1.69
LogP (Chemaxon):	1.25

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value