N-[(1S,2S)-1-(5-butylthiophen-2-yl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methanimine

C21H27NO2S — CID 10760804

IUPACN-[(1S,2S)-1-(5-butylthiophen-2-yl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methanimine
SMILESC=N[C@H]1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccc(CCCC)s1
InChIInChI=1S/C21H27NO2S/c1-5-6-7-15-9-11-20(25-15)21-16-13-19(24-4)18(23-3)12-14(16)8-10-17(21)22-2/h9,11-13,17,21H,2,5-8,10H2,1,3-4H3/t17-,21-/m0/s1
InChIKeySBMIEVCNGGLRLA-UWJYYQICSA-N
MW357.52 g/mol
LogP5.26
Rot. Bonds7

About N-[(1S,2S)-1-(5-butylthiophen-2-yl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methanimine

N-[(1S,2S)-1-(5-butylthiophen-2-yl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methanimine (PubChem CID 10760804) has the molecular formula C21H27NO2S and a molecular weight of 357.52 g/mol. Its IUPAC name is N-[(1S,2S)-1-(5-butylthiophen-2-yl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methanimine.

Molecular Properties

Compound NameN-[(1S,2S)-1-(5-butylthiophen-2-yl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methanimine
PubChem CID10760804
Molecular FormulaC21H27NO2S
Molecular Weight357.52 g/mol
Exact Mass357.18
IUPAC NameN-[(1S,2S)-1-(5-butylthiophen-2-yl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methanimine
SMILESC=N[C@H]1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccc(CCCC)s1
InChIInChI=1S/C21H27NO2S/c1-5-6-7-15-9-11-20(25-15)21-16-13-19(24-4)18(23-3)12-14(16)8-10-17(21)22-2/h9,11-13,17,21H,2,5-8,10H2,1,3-4H3/t17-,21-/m0/s1
InChIKeySBMIEVCNGGLRLA-UWJYYQICSA-N
XLogP5.26
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.52
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(cyclopentylmethyl)-5-[(1S,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]thiophene
CID 11795335
(1S,10R)-4,5-dimethoxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene;hydrochloride
CID 70198156
3-[[1-(5-ethylthiophen-2-yl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine
CID 4037736
1-hexyl-6,7-dimethoxy-3,4-dihydro-1H-isochromene
CID 102074325
1-chloro-5,6-dimethoxy-2,3-dihydro-1H-indene
CID 82024117
2-[[1-(5-ethylthiophen-2-yl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine
CID 4540111
N-[(1S,2R)-6,7-dimethoxy-1-(5-propylthiophen-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2,2-trifluoroacetamide
CID 10598583
N-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)propane-1-sulfonamide
CID 110399728
N-tert-butyl-3-[(1R,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5-(4-methylpentyl)thiophene-2-carboxamide
CID 10767797
[(1R)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl]hydrazine
CID 124633928
2-(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid
CID 84639455
2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
CID 39098425

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-(5-butylthiophen-2-yl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methanimine?
The IUPAC name of N-[(1S,2S)-1-(5-butylthiophen-2-yl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methanimine (CID 10760804) is N-[(1S,2S)-1-(5-butylthiophen-2-yl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methanimine.
What is the SMILES notation for N-[(1S,2S)-1-(5-butylthiophen-2-yl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methanimine?
The canonical SMILES for N-[(1S,2S)-1-(5-butylthiophen-2-yl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methanimine is C=N[C@H]1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccc(CCCC)s1.
What is the InChIKey of N-[(1S,2S)-1-(5-butylthiophen-2-yl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methanimine?
The InChIKey is SBMIEVCNGGLRLA-UWJYYQICSA-N. The full InChI is InChI=1S/C21H27NO2S/c1-5-6-7-15-9-11-20(25-15)21-16-13-19(24-4)18(23-3)12-14(16)8-10-17(21)22-2/h9,11-13,17,21H,2,5-8,10H2,1,3-4H3/t17-,21-/m0/s1.
What are the key properties of N-[(1S,2S)-1-(5-butylthiophen-2-yl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methanimine?
N-[(1S,2S)-1-(5-butylthiophen-2-yl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methanimine has a molecular weight of 357.52 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-(5-butylthiophen-2-yl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methanimine is sourced from PubChem (CID 10760804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).