ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7102653

Chemical ID:

7102653

Name [?]:

2-[(5-bromo-2-ethoxy-phenyl)methylamino]butan-1-ol

SMILES [?]:

CCC(CO)NCc1cc(ccc1OCC)Br

InChi [?]:

InChI=1/C13H20BrNO2/c1-3-12(9-16)15-8-10-7-11(14)5-6-13(10)17-4-2/h5-7,12,15-16H,3-4,8-9H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,16,2,15,11,12,9,7,4,8,10,3,13,17,6,5,14/rA:17cCCCCONCCCCCCCOCCBr/rB:s1;s2;s3;s4;s3;s6;s7;s8;d9;s10;d11;d8s12;s13;s14;s15;s10;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₂₀BrNO₂
All Atoms:	37
Heavy Atoms:	17
Chiral Atoms:	1

ZAP Information [?]

Total:	7.23622
Area:	455.207
Solvation:	-4.14397
Coulombic:	-32.5921

Bond Count [?]

All:	17
Single:	14
Double:	3
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	302.207
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.78
LogP (Chemaxon):	2.89

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