ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7102523

Chemical ID:

7102523

Name [?]:

2-[(3-bromo-4,5-dimethoxy-phenyl)methylamino]ethanol

SMILES [?]:

COc1cc(cc(c1OC)Br)CNCCO

InChi [?]:

InChI=1/C11H16BrNO3/c1-15-10-6-8(7-13-3-4-14)5-9(12)11(10)16-2/h5-6,13-14H,3-4,7H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,10,14,15,6,4,12,5,7,3,8,11,13,16,2,9/rA:16nCOCCCCCCOCBrCNCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s5;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₆BrNO₃
All Atoms:	32
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	5.27933
Area:	435.888
Solvation:	-5.61786
Coulombic:	-39.324

Bond Count [?]

All:	16
Single:	13
Double:	3
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	290.154
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	1.19
LogP (Chemaxon):	1.42

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