ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4173809

Chemical ID:

4173809

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)OCC(CNC(C)C)O

InChi [?]:

InChI=1/C13H21NO2/c1-10(2)14-8-12(15)9-16-13-6-4-11(3)5-7-13/h4-7,10,12,14-15H,8-9H2,1-3H3

InChi Info:

AuxInfo=1/0/N:14,15,1,3,7,4,6,11,9,13,2,10,5,12,16,8/E:(1,2)(4,5)(6,7)/rA:16cCCCCCCCOCCCNCCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;s12;s13;s13;s10;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₂₁NO₂
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	1

ZAP Information [?]

Total:	6.75907
Area:	442.546
Solvation:	-4.30458
Coulombic:	-33.0508

Bond Count [?]

All:	16
Single:	13
Double:	3
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	223.311
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.2
LogP (Chemaxon):	2.26

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