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Chemical ID: 7102736

Chemical ID:

7102736

Name [?]:

N-[(3-bromo-5-ethoxy-4-methoxy-phenyl)methyl]-2-(3,4-dimethoxyphenyl)-ethanamine

SMILES [?]:

CCOc1cc(cc(c1OC)Br)CNCCc2ccc(c(c2)OC)OC

InChi [?]:

InChI=1/C20H26BrNO4/c1-5-26-19-12-15(10-16(21)20(19)25-4)13-22-9-8-14-6-7-17(23-2)18(11-14)24-3/h6-7,10-12,22H,5,8-9,13H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,26,24,11,2,18,19,16,15,7,22,5,13,17,6,8,20,21,4,9,12,14,25,23,10,3/rA:26nCCOCCCCCCOCBrCNCCCCCCCCOCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s8;s6;s13;s14;s15;s16;s17;d18;s19;d20;d17s21;s21;s23;s20;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₆BrNO₄
All Atoms:	52
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	8.11762
Area:	629.264
Solvation:	-7.61399
Coulombic:	-38.3855

Bond Count [?]

All:	27
Single:	21
Double:	6
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	424.329
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.75
LogP (Chemaxon):	3.72

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