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Chemical ID: 7107968

Chemical ID:

7107968

Name [?]:

N-[(5-bromo-2-ethoxy-phenyl)methyl]-N',N'-dimethyl-propane-1,3-diamine

SMILES [?]:

CCOc1ccc(cc1CNCCCN(C)C)Br

InChi [?]:

InChI=1/C14H23BrN2O/c1-4-18-14-7-6-13(15)10-12(14)11-16-8-5-9-17(2)3/h6-7,10,16H,4-5,8-9,11H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,16,17,2,13,6,5,12,14,8,10,9,7,4,18,11,15,3/E:(2,3)/rA:18nCCOCCCCCCCNCCCNCCBr/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;s13;s14;s15;s15;s7;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₂₃BrN₂O
All Atoms:	41
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	9.93377
Area:	503.246
Solvation:	-2.64738
Coulombic:	-21.9134

Bond Count [?]

All:	18
Single:	15
Double:	3
Rotors:	8
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	315.249
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.88
LogP (Chemaxon):	2.48

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