ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4285695

Chemical ID:

4285695

Name [?]:

1-(3,4-dimethylphenoxy)-3-isopropylamino-propan-2-ol

SMILES [?]:

Cc1ccc(cc1C)OCC(CNC(C)C)O

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:15,16,1,8,3,4,6,12,10,14,2,7,11,5,13,17,9/E:(1,2)/rA:17cCCCCCCCCOCCCNCCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;s10;s11;s12;s13;s14;s14;s11;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	7.27834
Area:	463.714
Solvation:	-4.31452
Coulombic:	-32.8497

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:	2.64
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