ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4565725

Chemical ID:

4565725

Name [?]:

3-(2-furyl)-N-(1-phenylethyl)-3-(p-tolyl)propan-1-amine

SMILES [?]:

Cc1ccc(cc1)C(CCNC(C)c2ccccc2)c3ccco3

InChi [?]:

InChI=1/C22H25NO/c1-17-10-12-20(13-11-17)21(22-9-6-16-24-22)14-15-23-18(2)19-7-4-3-5-8-19/h3-13,16,18,21,23H,14-15H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,13,17,16,18,22,15,19,21,3,7,4,6,9,10,23,2,12,14,5,8,20,11,24/E:(4,5)(7,8)(10,11)(12,13)/rA:24cCCCCCCCCCCNCCCCCCCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;s12;s12;s14;d15;s16;d17;d14s18;s8;d20;s21;d22;s20s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₅NO
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	2

ZAP Information [?]

Total:	11.6131
Area:	568.905
Solvation:	-2.60949
Coulombic:	-19.1472

Bond Count [?]

All:	26
Single:	18
Double:	8
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	319.44
H-Bond Donors:	1
H-Bond Acceptors:	1
XLogP:	4.91
LogP (Chemaxon):	5.3

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