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Chemical ID: 7102703

Chemical ID:

7102703

Name [?]:

1-(3-chloro-4,5-dimethoxy-phenyl)-N-(2-thienylmethyl)methanamine

SMILES [?]:

COc1cc(cc(c1OC)Cl)CNCc2cccs2

InChi [?]:

InChI=1/C14H16ClNO2S/c1-17-13-7-10(6-12(15)14(13)18-2)8-16-9-11-4-3-5-19-11/h3-7,16H,8-9H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,10,17,16,18,6,4,12,14,5,15,7,3,8,11,13,2,9,19/rA:19nCOCCCCCCOCClCNCCCCCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s5;s12;s13;s14;d15;s16;d17;s15s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₆ClNO₂S
All Atoms:	35
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	8.31652
Area:	502.728
Solvation:	-4.25169
Coulombic:	-25.298

Bond Count [?]

All:	20
Single:	15
Double:	5
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	297.801
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.49
LogP (Chemaxon):	2.78

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