ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7042795

Chemical ID:

7042795

Name [?]:

1-(2-bromophenoxy)-3-diethylamino-propan-2-ol

SMILES [?]:

CCN(CC)CC(COc1ccccc1Br)O

InChi [?]:

InChI=1/C13H20BrNO2/c1-3-15(4-2)9-11(16)10-17-13-8-6-5-7-12(13)14/h5-8,11,16H,3-4,9-10H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,5,2,4,13,12,14,11,6,8,7,15,10,16,3,17,9/E:(1,2)(3,4)/rA:17cCCNCCCCCOCCCCCCBrO/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s15;s7;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₂₀BrNO₂
All Atoms:	37
Heavy Atoms:	17
Chiral Atoms:	1

ZAP Information [?]

Total:	7.09667
Area:	465.142
Solvation:	-4.53189
Coulombic:	-29.4562

Bond Count [?]

All:	17
Single:	14
Double:	3
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	302.207
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.76
LogP (Chemaxon):	2.88

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