2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methylbutanal

C17H25NO3 — CID 62276756

IUPAC2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methylbutanal
SMILESCCC(C)(C=O)CN1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C17H25NO3/c1-5-17(2,12-19)11-18-7-6-13-8-15(20-3)16(21-4)9-14(13)10-18/h8-9,12H,5-7,10-11H2,1-4H3
InChIKeyYSKFVSKKQDNDCJ-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.68
Rot. Bonds6

About 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methylbutanal

2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methylbutanal (PubChem CID 62276756) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methylbutanal.

Molecular Properties

Compound Name2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methylbutanal
PubChem CID62276756
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methylbutanal
SMILESCCC(C)(C=O)CN1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C17H25NO3/c1-5-17(2,12-19)11-18-7-6-13-8-15(20-3)16(21-4)9-14(13)10-18/h8-9,12H,5-7,10-11H2,1-4H3
InChIKeyYSKFVSKKQDNDCJ-UHFFFAOYSA-N
XLogP2.68
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutan-2-amine
CID 79811611
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpentan-2-amine
CID 60853318
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropanenitrile
CID 94283341
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 14660144
7-tert-butyl-6-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
CID 168846390
7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbaldehyde
CID 15496948
6,7-dimethoxy-2-pentyl-3,4-dihydro-1H-isoquinoline
CID 22673
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl-trimethylsilane
CID 10085031
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl chloride
CID 142769161
6,7-dimethoxy-2-[(E)-2-methylbut-2-enyl]-3,4-dihydro-1H-isoquinoline
CID 783060
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]butan-1-amine
CID 62573755
6,7-dimethoxy-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-3,4-dihydro-1H-isoquinoline
CID 162476741

Frequently Asked Questions

What is the IUPAC name of 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methylbutanal?
The IUPAC name of 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methylbutanal (CID 62276756) is 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methylbutanal.
What is the SMILES notation for 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methylbutanal?
The canonical SMILES for 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methylbutanal is CCC(C)(C=O)CN1CCc2cc(OC)c(OC)cc2C1.
What is the InChIKey of 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methylbutanal?
The InChIKey is YSKFVSKKQDNDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-5-17(2,12-19)11-18-7-6-13-8-15(20-3)16(21-4)9-14(13)10-18/h8-9,12H,5-7,10-11H2,1-4H3.
What are the key properties of 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methylbutanal?
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methylbutanal has a molecular weight of 291.39 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methylbutanal is sourced from PubChem (CID 62276756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).