ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 3998326

Chemical ID:

3998326

Name [?]:

N-[(3-ethoxy-4-propoxy-phenyl)methyl]propan-1-amine

SMILES [?]:

CCCNCc1ccc(c(c1)OCC)OCCC

InChi [?]:

InChI=1/C15H25NO2/c1-4-9-16-12-13-7-8-14(18-10-5-2)15(11-13)17-6-3/h7-8,11,16H,4-6,9-10,12H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,18,14,2,17,13,7,8,3,16,11,5,6,9,10,4,12,15/rA:18nCCCNCCCCCCCOCCOCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;s12;s13;s9;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₅NO₂
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	8.23444
Area:	498.325
Solvation:	-4.22369
Coulombic:	-24.629

Bond Count [?]

All:	18
Single:	15
Double:	3
Rotors:	9
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	251.365
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.08
LogP (Chemaxon):	3.03

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