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Chemical ID: 5602255

Chemical ID:

5602255

Name [?]:

1-(1,4-dimethylpentylamino)-3-(3,5-dimethylphenoxy)-propan-2-ol

SMILES [?]:

Cc1cc(cc(c1)OCC(CNC(C)CCC(C)C)O)C

InChi [?]:

InChI=1/C18H31NO2/c1-13(2)6-7-16(5)19-11-17(20)12-21-18-9-14(3)8-15(4)10-18/h8-10,13,16-17,19-20H,6-7,11-12H2,1-5H3

InChi Info:

AuxInfo=1/0/N:18,19,1,21,14,16,15,3,7,5,11,9,17,2,4,13,10,6,12,20,8/E:(1,2)(3,4)(9,10)(14,15)/rA:21cCCCCCCCOCCCNCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;s11;s12;s13;s13;s15;s16;s17;s17;s10;s4;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₃₁NO₂
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	2

ZAP Information [?]

Total:	9.68079
Area:	560.062
Solvation:	-4.32077
Coulombic:	-34.0858

Bond Count [?]

All:	21
Single:	18
Double:	3
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	293.444
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	4.64
LogP (Chemaxon):	4.32

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