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Chemical ID: 7102697

Chemical ID:

7102697

Name [?]:

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

SMILES [?]:

CCOc1cc(cc(c1OCC)Cl)CNCc2cccs2

InChi [?]:

InChI=1/C16H20ClNO2S/c1-3-19-15-9-12(8-14(17)16(15)20-4-2)10-18-11-13-6-5-7-21-13/h5-9,18H,3-4,10-11H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,12,2,11,19,18,20,7,5,14,16,6,17,8,4,9,13,15,3,10,21/rA:21nCCOCCCCCCOCCClCNCCCCCS/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s8;s6;s14;s15;s16;d17;s18;d19;s17s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₀ClNO₂S
All Atoms:	41
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	9.82583
Area:	555.866
Solvation:	-4.07082
Coulombic:	-25.8064

Bond Count [?]

All:	22
Single:	17
Double:	5
Rotors:	8
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	325.854
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.34
LogP (Chemaxon):	3.46

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