ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4288169

Chemical ID:

4288169

Name [?]:

2-bromo-4-[(2-hydroxyethyl-propyl-amino)methyl]-6-methoxy-phenol

SMILES [?]:

CCCN(CCO)Cc1cc(c(c(c1)Br)O)OC

InChi [?]:

InChI=1/C13H20BrNO3/c1-3-4-15(5-6-16)9-10-7-11(14)13(17)12(8-10)18-2/h7-8,16-17H,3-6,9H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,18,2,3,5,6,14,10,8,9,13,11,12,15,4,7,16,17/rA:18cCCCNCCOCCCCCCCBrOOC/rB:s1;s2;s3;s4;s5;s6;s4;s8;s9;d10;s11;d12;d9s13;s13;s12;s11;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₂₀BrNO₃
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	1

ZAP Information [?]

Total:	7.28028
Area:	468.407
Solvation:	-4.42991
Coulombic:	-45.7134

Bond Count [?]

All:	18
Single:	15
Double:	3
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	318.207
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	2.15
LogP (Chemaxon):	2.33

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