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Chemical ID: 7042772

Chemical ID:

7042772

Name [?]:

1-(cyclohexyl-ethyl-amino)-3-(3-methylphenoxy)-propan-2-ol

SMILES [?]:

CCN(CC(COc1cccc(c1)C)O)C2CCCCC2

InChi [?]:

InChI=1/C18H29NO2/c1-3-19(16-9-5-4-6-10-16)13-17(20)14-21-18-11-7-8-15(2)12-18/h7-8,11-12,16-17,20H,3-6,9-10,13-14H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,14,2,19,18,20,10,11,17,21,9,13,4,6,12,16,5,8,3,15,7/E:(5,6)(9,10)/rA:21cCCNCCCOCCCCCCCOCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s12;s5;s3;s16;s17;s18;s19;s16s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₉NO₂
All Atoms:	50
Heavy Atoms:	21
Chiral Atoms:	2

ZAP Information [?]

Total:	8.68656
Area:	522.675
Solvation:	-4.38031
Coulombic:	-30.1406

Bond Count [?]

All:	22
Single:	19
Double:	3
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	291.428
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.81
LogP (Chemaxon):	3.8

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