ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4441725

Chemical ID:

4441725

Name [?]:

4-(2-methoxy-4-methyl-phenoxy)-N,N-dimethyl-butan-1-amine

SMILES [?]:

Cc1ccc(c(c1)OC)OCCCCN(C)C

InChi [?]:

InChI=1/C14H23NO2/c1-12-7-8-13(14(11-12)16-4)17-10-6-5-9-15(2)3/h7-8,11H,5-6,9-10H2,1-4H3

InChi Info:

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

Chemical Details

Atom Count

Formula:	C₁₄H₂₃NO₂
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	7.21935
Area:	465.361
Solvation:	-4.41467
Coulombic:	-20.0651

Bond Count [?]

All:	17
Single:	14
Double:	3
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	237.338
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.59
LogP (Chemaxon):	2.49

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