ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4430225

Chemical ID:

4430225

Name [?]:

1-(benzyl-(2-hydroxyethyl)amino)-3-(4-bromophenoxy)-propan-2-ol

SMILES [?]:

c1ccc(cc1)CN(CCO)CC(COc2ccc(cc2)Br)O

InChi [?]:

InChI=1/C18H22BrNO3/c19-16-6-8-18(9-7-16)23-14-17(22)13-20(10-11-21)12-15-4-2-1-3-5-15/h1-9,17,21-22H,10-14H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,5,18,20,17,21,9,10,7,12,14,4,19,13,16,22,8,11,23,15/E:(2,3)(4,5)(6,7)(8,9)/rA:23cCCCCCCCNCCOCCCOCCCCCCBrO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s8;s12;s13;s14;s15;s16;d17;s18;d19;d16s20;s19;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₂BrNO₃
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	2

ZAP Information [?]

Total:	7.76912
Area:	549.588
Solvation:	-5.97056
Coulombic:	-47.0625

Bond Count [?]

All:	24
Single:	18
Double:	6
Rotors:	9
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	380.276
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	2.92
LogP (Chemaxon):	3.53

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