methyl 6-(diethylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C16H24N2O2 — CID 112721533

IUPACmethyl 6-(diethylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCN(CC)Cc1ccc2c(c1)CCN(C(=O)OC)C2
InChIInChI=1S/C16H24N2O2/c1-4-17(5-2)11-13-6-7-15-12-18(16(19)20-3)9-8-14(15)10-13/h6-7,10H,4-5,8-9,11-12H2,1-3H3
InChIKeyXDEVFQZFTOHCPB-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.65
Rot. Bonds4

About methyl 6-(diethylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

methyl 6-(diethylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 112721533) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is methyl 6-(diethylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(diethylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID112721533
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Namemethyl 6-(diethylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCN(CC)Cc1ccc2c(c1)CCN(C(=O)OC)C2
InChIInChI=1S/C16H24N2O2/c1-4-17(5-2)11-13-6-7-15-12-18(16(19)20-3)9-8-14(15)10-13/h6-7,10H,4-5,8-9,11-12H2,1-3H3
InChIKeyXDEVFQZFTOHCPB-UHFFFAOYSA-N
XLogP2.65
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20871848
methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080
[5-[7-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-2,5-dimethylhexan-2-yl] 7-(bromomethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 145004382
2-chloro-1-[6-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 166430894
tert-butyl 6-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;oxalic acid
CID 166000332
tert-butyl 6-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167025601
ethyl 7-(2-oxopropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58494890
2-[benzyl(ethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 108998886
methyl 7-[(2-methoxyacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034747
6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 118007702
1-(7-ethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 143342026
methyl 7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 22219595

Frequently Asked Questions

What is the IUPAC name of methyl 6-(diethylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl 6-(diethylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 112721533) is methyl 6-(diethylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 6-(diethylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl 6-(diethylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCN(CC)Cc1ccc2c(c1)CCN(C(=O)OC)C2.
What is the InChIKey of methyl 6-(diethylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is XDEVFQZFTOHCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-4-17(5-2)11-13-6-7-15-12-18(16(19)20-3)9-8-14(15)10-13/h6-7,10H,4-5,8-9,11-12H2,1-3H3.
What are the key properties of methyl 6-(diethylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
methyl 6-(diethylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 276.38 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(diethylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 112721533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).