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Chemical ID: 5515503

Chemical ID:

5515503

Name [?]:

1-(2-ethylhexylamino)-3-(4-methylphenoxy)-propan-2-ol

SMILES [?]:

CCCCC(CC)CNCC(COc1ccc(cc1)C)O

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,7,20,2,6,3,4,16,18,15,19,8,10,12,17,5,11,14,9,21,13/E:(8,9)(10,11)/rA:21cCCCCCCCCNCCCOCCCCCCCO/rB:s1;s2;s3;s4;s5;s6;s5;s8;s9;s10;s11;s12;s13;s14;d15;s16;d17;d14s18;s17;s11;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	9.93579
Area:	570.284
Solvation:	-4.3213
Coulombic:	-34.8529

Bond Count [?]

All:	21
Single:	18
Double:	3
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	293.444
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	4.67
LogP (Chemaxon):	4.31

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