ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7042791

Chemical ID:

7042791

Name [?]:

1-isobutylamino-3-(3-methylphenoxy)-propan-2-ol

SMILES [?]:

Cc1cccc(c1)OCC(CNCC(C)C)O

InChi [?]:

InChI=1/C14H23NO2/c1-11(2)8-15-9-13(16)10-17-14-6-4-5-12(3)7-14/h4-7,11,13,15-16H,8-10H2,1-3H3

InChi Info:

AuxInfo=1/0/N:15,16,1,4,3,5,7,13,11,9,14,2,10,6,12,17,8/E:(1,2)/rA:17cCCCCCCCOCCCNCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;s11;s12;s13;s14;s14;s10;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₂₃NO₂
All Atoms:	40
Heavy Atoms:	17
Chiral Atoms:	1

ZAP Information [?]

Total:	7.35527
Area:	466.243
Solvation:	-4.3008
Coulombic:	-33.5938

Bond Count [?]

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

Chemical Properties

Molecular Weight:	237.338
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.39
LogP (Chemaxon):	2.72

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