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Chemical ID: 7345303

Chemical ID:

7345303

Name [?]:

N-[(3,4-dimethoxyphenyl)methyl]-3-(2-furyl)-6-methyl-heptan-1-amine

SMILES [?]:

CC(C)CCC(CCNCc1ccc(c(c1)OC)OC)c2ccco2

InChi [?]:

InChI=1/C21H31NO3/c1-16(2)7-9-18(19-6-5-13-25-19)11-12-22-15-17-8-10-20(23-3)21(14-17)24-4/h5-6,8,10,13-14,16,18,22H,7,9,11-12,15H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,3,20,18,23,22,4,12,5,13,7,8,24,16,10,2,11,6,21,14,15,9,19,17,25/E:(1,2)/rA:25cCCCCCCCCNCCCCCCCOCOCCCCCO/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14;s19;s6;d21;s22;d23;s21s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₃₁NO₃
All Atoms:	56
Heavy Atoms:	25
Chiral Atoms:	1

ZAP Information [?]

Total:	9.59114
Area:	616.898
Solvation:	-5.83131
Coulombic:	-31.1495

Bond Count [?]

All:	26
Single:	21
Double:	5
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	345.476
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.53
LogP (Chemaxon):	4.22

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