ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4220216

Chemical ID:

4220216

Name [?]:

1-(2,6-dimethylphenoxy)-3-isopropylamino-propan-2-ol

SMILES [?]:

Cc1cccc(c1OCC(CNC(C)C)O)C

InChi [?]:

InChI=1/C14H23NO2/c1-10(2)15-8-13(16)9-17-14-11(3)6-5-7-12(14)4/h5-7,10,13,15-16H,8-9H2,1-4H3

InChi Info:

AuxInfo=1/0/N:14,15,1,17,4,3,5,11,9,13,2,6,10,7,12,16,8/E:(1,2)(3,4)(6,7)(11,12)/rA:17cCCCCCCCOCCCNCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s11;s12;s13;s13;s10;s6;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	7.35769
Area:	453.441
Solvation:	-3.97834
Coulombic:	-33.4918

Bond Count [?]

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

Chemical Properties

Molecular Weight:	237.338
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.21
LogP (Chemaxon):	2.73

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