ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5600506

Chemical ID:

5600506

Name [?]:

1-(2-methyl-2-morpholino-propyl)amino-3-(3-methylphenoxy)-propan-2-ol

SMILES [?]:

Cc1cccc(c1)OCC(CNCC(C)(C)N2CCOCC2)O

InChi [?]:

InChI=1/C18H30N2O3/c1-15-5-4-6-17(11-15)23-13-16(21)12-19-14-18(2,3)20-7-9-22-10-8-20/h4-6,11,16,19,21H,7-10,12-14H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,15,16,4,3,5,18,22,19,21,7,11,9,13,2,10,6,14,12,17,23,20,8/E:(2,3)(7,8)(9,10)/rA:23cCCCCCCCOCCCNCCCCNCCOCCO/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;s11;s12;s13;s14;s14;s14;s17;s18;s19;s20;s17s21;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₃₀N₂O₃
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	1

ZAP Information [?]

Total:	7.40982
Area:	558.428
Solvation:	-6.55089
Coulombic:	-45.0214

Bond Count [?]

All:	24
Single:	21
Double:	3
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	322.442
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	1.65
LogP (Chemaxon):	1.63

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