ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7107891

Chemical ID:

7107891

Name [?]:

1-[(3-bromo-4,5-dimethoxy-phenyl)methylamino]propan-2-ol

SMILES [?]:

CC(CNCc1cc(c(c(c1)Br)OC)OC)O

InChi [?]:

InChI=1/C12H18BrNO3/c1-8(15)6-14-7-9-4-10(13)12(17-3)11(5-9)16-2/h4-5,8,14-15H,6-7H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,16,14,11,7,3,5,2,6,10,8,9,12,4,17,15,13/rA:17cCCCNCCCCCCCBrOCOCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;s9;s13;s8;s15;s2;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₈BrNO₃
All Atoms:	35
Heavy Atoms:	17
Chiral Atoms:	1

ZAP Information [?]

Total:	5.86709
Area:	455.951
Solvation:	-5.53169
Coulombic:	-39.5494

Bond Count [?]

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

Chemical Properties

Molecular Weight:	304.18
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	1.65
LogP (Chemaxon):	1.83

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value