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Chemical ID: 7109697

Chemical ID:

7109697

Name [?]:

1-(3,5-dibromo-2-ethoxy-phenyl)-N-(p-tolylmethyl)methanamine

SMILES [?]:

CCOc1c(cc(cc1Br)Br)CNCc2ccc(cc2)C

InChi [?]:

InChI=1/C17H19Br2NO/c1-3-21-17-14(8-15(18)9-16(17)19)11-20-10-13-6-4-12(2)5-7-13/h4-9,20H,3,10-11H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,21,2,17,19,16,20,6,8,14,12,18,15,5,7,9,4,11,10,13,3/E:(4,5)(6,7)/rA:21nCCOCCCCCCBrBrCNCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s7;s5;s12;s13;s14;s15;d16;s17;d18;d15s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₉Br₂NO
All Atoms:	40
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	10.9763
Area:	536.77
Solvation:	-2.44296
Coulombic:	-18.5868

Bond Count [?]

All:	22
Single:	16
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	413.147
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.61
LogP (Chemaxon):	5.49

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value