ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7042769

Chemical ID:

7042769

Name [?]:

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

SMILES [?]:

CCN(CC)CC(COc1cccc(c1)C)O

InChi [?]:

InChI=1/C14H23NO2/c1-4-15(5-2)10-13(16)11-17-14-8-6-7-12(3)9-14/h6-9,13,16H,4-5,10-11H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,5,16,2,4,12,13,11,15,6,8,14,7,10,3,17,9/E:(1,2)(4,5)/rA:17cCCNCCCCCOCCCCCCCO/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s14;s7;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	7.12198
Area:	460.798
Solvation:	-4.39797
Coulombic:	-29.3416

Bond Count [?]

All:	17
Single:	14
Double:	3
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	237.338
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.4
LogP (Chemaxon):	2.55

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