ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7248734

Chemical ID:

7248734

Name [?]:

1-(3-bromophenoxy)-3-[(4-ethoxyphenyl)methyl-methyl-amino]-propan-2-ol

SMILES [?]:

CCOc1ccc(cc1)CN(C)CC(COc2cccc(c2)Br)O

InChi [?]:

InChI=1/C19H24BrNO3/c1-3-23-18-9-7-15(8-10-18)12-21(2)13-17(22)14-24-19-6-4-5-16(20)11-19/h4-11,17,22H,3,12-14H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,12,2,19,20,18,6,8,5,9,22,10,13,15,7,21,14,4,17,23,11,24,3,16/E:(7,8)(9,10)/rA:24cCCOCCCCCCCNCCCCOCCCCCCBrO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s11;s11;s13;s14;s15;s16;s17;d18;s19;d20;d17s21;s21;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₄BrNO₃
All Atoms:	48
Heavy Atoms:	24
Chiral Atoms:	2

ZAP Information [?]

Total:	8.6223
Area:	593.136
Solvation:	-6.20609
Coulombic:	-37.0396

Bond Count [?]

All:	25
Single:	19
Double:	6
Rotors:	9
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	394.303
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.96
LogP (Chemaxon):	4.06

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value