ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4506270

Chemical ID:

4506270

Name [?]:

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

SMILES [?]:

CCCCN(C)Cc1cc(c(c(c1)Br)O)OC

InChi [?]:

InChI=1/C13H20BrNO2/c1-4-5-6-15(2)9-10-7-11(14)13(16)12(8-10)17-3/h7-8,16H,4-6,9H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,6,17,2,3,4,13,9,7,8,12,10,11,14,5,15,16/rA:17cCCCCNCCCCCCCCBrOOC/rB:s1;s2;s3;s4;s5;s5;s7;s8;d9;s10;d11;d8s12;s12;s11;s10;s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	7.87424
Area:	458.078
Solvation:	-3.57772
Coulombic:	-29.3379

Bond Count [?]

All:	17
Single:	14
Double:	3
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	302.207
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.43
LogP (Chemaxon):	3.16

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value