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Chemical ID: 5329278

Chemical ID:

5329278

Name [?]:

1-azepan-1-yl-3-(2,5-dimethylphenoxy)-propan-2-ol

SMILES [?]:

Cc1ccc(c(c1)OCC(CN2CCCCCC2)O)C

InChi [?]:

InChI=1/C17H27NO2/c1-14-7-8-15(2)17(11-14)20-13-16(19)12-18-9-5-3-4-6-10-18/h7-8,11,16,19H,3-6,9-10,12-13H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,20,15,16,14,17,3,4,13,18,7,11,9,2,5,10,6,12,19,8/E:(3,4)(5,6)(9,10)/rA:20cCCCCCCCOCCCNCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s12s17;s10;s5;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₇NO₂
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	1

ZAP Information [?]

Total:	8.12663
Area:	493.481
Solvation:	-4.21041
Coulombic:	-29.5985

Bond Count [?]

All:	21
Single:	18
Double:	3
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	277.402
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.0
LogP (Chemaxon):	3.45

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value