ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7102666

Chemical ID:

7102666

Name [?]:

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

SMILES [?]:

CCC(CO)NCc1cc(c(c(c1)Br)OC)OC

InChi [?]:

InChI=1/C13H20BrNO3/c1-4-10(8-16)15-7-9-5-11(14)13(18-3)12(6-9)17-2/h5-6,10,15-16H,4,7-8H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,18,16,2,13,9,7,4,8,3,12,10,11,14,6,5,17,15/rA:18cCCCCONCCCCCCCBrOCOC/rB:s1;s2;s3;s4;s3;s6;s7;s8;d9;s10;d11;d8s12;s12;s11;s15;s10;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₂₀BrNO₃
All Atoms:	38
Heavy Atoms:	18
Chiral Atoms:	1

ZAP Information [?]

Total:	6.37571
Area:	475.246
Solvation:	-5.50544
Coulombic:	-39.9181

Bond Count [?]

All:	18
Single:	15
Double:	3
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	318.207
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	2.0
LogP (Chemaxon):	2.3

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