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Chemical ID: 7101036

Chemical ID:

7101036

Name [?]:

1-(3,5-dibromo-2-methoxy-phenyl)-N-(tetrahydrofuran-2-ylmethyl)methanamine

SMILES [?]:

COc1c(cc(cc1Br)Br)CNCC2CCCO2

InChi [?]:

InChI=1/C13H17Br2NO2/c1-17-13-9(5-10(14)6-12(13)15)7-16-8-11-3-2-4-18-11/h5-6,11,16H,2-4,7-8H2,1H3

InChi Info:

AuxInfo=1/0/N:1,16,15,17,5,7,11,13,4,6,14,8,3,10,9,12,2,18/rA:18cCOCCCCCCBrBrCNCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;s4;s11;s12;s13;s14;s15;s16;s14s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₇Br₂NO₂
All Atoms:	35
Heavy Atoms:	18
Chiral Atoms:	1

ZAP Information [?]

Total:	7.80079
Area:	477.49
Solvation:	-4.13646
Coulombic:	-23.9071

Bond Count [?]

All:	19
Single:	16
Double:	3
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	379.088
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.4
LogP (Chemaxon):	3.13

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