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Chemical ID: 4988977

Chemical ID:

4988977

Name [?]:

3-benzo[1,3]dioxol-5-yl-1-(3,4,5-trimethoxyphenyl)-propan-1-amine

SMILES [?]:

COc1cc(cc(c1OC)OC)C(CCc2ccc3c(c2)OCO3)N

InChi [?]:

InChI=1/C19H23NO5/c1-21-17-9-13(10-18(22-2)19(17)23-3)14(20)6-4-12-5-7-15-16(8-12)25-11-24-15/h5,7-10,14H,4,6,11,20H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,12,10,15,17,14,18,21,4,6,23,16,5,13,19,20,3,7,8,25,2,11,9,24,22/E:(1,2)(9,10)(17,18)(21,22)/rA:25cCOCCCCCCOCOCCCCCCCCCCOCON/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;s13;s14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19s23;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₃NO₅
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	1

ZAP Information [?]

Total:	6.64179
Area:	564.814
Solvation:	-7.47857
Coulombic:	-50.7488

Bond Count [?]

All:	27
Single:	21
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	345.39
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	2.57
LogP (Chemaxon):	2.59

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