ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4587630

Chemical ID:

4587630

Name [?]:

1-(4-methoxyphenoxy)-3-propylamino-propan-2-ol

SMILES [?]:

CCCNCC(COc1ccc(cc1)OC)O

InChi [?]:

InChI=1/C13H21NO3/c1-3-8-14-9-11(15)10-17-13-6-4-12(16-2)5-7-13/h4-7,11,14-15H,3,8-10H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,16,2,11,13,10,14,3,5,7,6,12,9,4,17,15,8/E:(4,5)(6,7)/rA:17cCCCNCCCOCCCCCCOCO/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;d10;s11;d12;d9s13;s12;s15;s6;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₂₁NO₃
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	1

ZAP Information [?]

Total:	6.04434
Area:	464.641
Solvation:	-5.57168
Coulombic:	-39.6064

Bond Count [?]

All:	17
Single:	14
Double:	3
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	239.311
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	1.58
LogP (Chemaxon):	1.6

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