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Chemical ID: 7102895

Chemical ID:

7102895

Name [?]:

N-[(3,5-dibromo-2-ethoxy-phenyl)methyl]butan-2-amine

SMILES [?]:

CCC(C)NCc1cc(cc(c1OCC)Br)Br

InChi [?]:

InChI=1/C13H19Br2NO/c1-4-9(3)16-8-10-6-11(14)7-12(15)13(10)17-5-2/h6-7,9,16H,4-5,8H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,15,4,2,14,8,10,6,3,7,9,11,12,17,16,5,13/rA:17cCCCCNCCCCCCCOCCBrBr/rB:s1;s2;s3;s3;s5;s6;s7;d8;s9;d10;d7s11;s12;s13;s14;s11;s9;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₉Br₂NO
All Atoms:	36
Heavy Atoms:	17
Chiral Atoms:	1

ZAP Information [?]

Total:	9.736
Area:	455.499
Solvation:	-1.65148
Coulombic:	-18.0264

Bond Count [?]

All:	17
Single:	14
Double:	3
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	365.104
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.71
LogP (Chemaxon):	4.47

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value