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Chemical ID: 7102695

Chemical ID:

7102695

Name [?]:

1-(3-chloro-4-ethoxy-5-methoxy-phenyl)-N-(2-thienylmethyl)methanamine

SMILES [?]:

CCOc1c(cc(cc1Cl)CNCc2cccs2)OC

InChi [?]:

InChI=1/C15H18ClNO2S/c1-3-19-15-13(16)7-11(8-14(15)18-2)9-17-10-12-5-4-6-20-12/h4-8,17H,3,9-10H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,20,2,16,15,17,8,6,11,13,7,14,9,5,4,10,12,19,3,18/rA:20nCCOCCCCCCClCNCCCCCSOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s7;s11;s12;s13;d14;s15;d16;s14s17;s5;s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₈ClNO₂S
All Atoms:	38
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	8.99334
Area:	526.166
Solvation:	-4.16082
Coulombic:	-25.5481

Bond Count [?]

All:	21
Single:	16
Double:	5
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	311.828
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.91
LogP (Chemaxon):	3.12

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