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Chemical ID: 7434296

Chemical ID:

7434296

Name [?]:

1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

SMILES [?]:

COc1cc2c(cc1OC)C(NCC2)Cc3ccccc3

InChi [?]:

InChI=1/C18H21NO2/c1-20-17-11-14-8-9-19-16(15(14)12-18(17)21-2)10-13-6-4-3-5-7-13/h3-7,11-12,16,19H,8-10H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,10,19,18,20,17,21,14,13,15,4,7,16,5,6,11,3,8,12,2,9/E:(4,5)(6,7)/rA:21cCOCCCCCCOCCNCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s5s13;s11;s15;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₁NO₂
All Atoms:	42
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	7.20449
Area:	477.85
Solvation:	-4.74175
Coulombic:	-24.4562

Bond Count [?]

All:	23
Single:	17
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	283.365
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.91
LogP (Chemaxon):	3.15

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value