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Chemical ID: 6993977

Chemical ID:

6993977

Name [?]:

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

SMILES [?]:

CCN(CC)CC(COc1ccccc1C(C)C)O

InChi [?]:

InChI=1/C16H27NO2/c1-5-17(6-2)11-14(18)12-19-16-10-8-7-9-15(16)13(3)4/h7-10,13-14,18H,5-6,11-12H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,5,17,18,2,4,13,12,14,11,6,8,16,7,15,10,3,19,9/E:(1,2)(3,4)(5,6)/rA:19cCCNCCCCCOCCCCCCCCCO/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s15;s16;s16;s7;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₇NO₂
All Atoms:	46
Heavy Atoms:	19
Chiral Atoms:	1

ZAP Information [?]

Total:	8.21523
Area:	502.014
Solvation:	-4.33513
Coulombic:	-30.1786

Bond Count [?]

All:	19
Single:	16
Double:	3
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	265.391
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.16
LogP (Chemaxon):	3.28

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value