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

C15H22N2O2 — CID 83956784

IUPACmethyl 6-(ethylaminomethyl)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCNCc1ccc2c(c1)CC(C)N(C(=O)OC)C2
InChIInChI=1S/C15H22N2O2/c1-4-16-9-12-5-6-13-10-17(15(18)19-3)11(2)7-14(13)8-12/h5-6,8,11,16H,4,7,9-10H2,1-3H3
InChIKeyAMBQHWPJFADICD-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.31
Rot. Bonds3

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

methyl 6-(ethylaminomethyl)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 83956784) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is methyl 6-(ethylaminomethyl)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(ethylaminomethyl)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID83956784
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Namemethyl 6-(ethylaminomethyl)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCNCc1ccc2c(c1)CC(C)N(C(=O)OC)C2
InChIInChI=1S/C15H22N2O2/c1-4-16-9-12-5-6-13-10-17(15(18)19-3)11(2)7-14(13)8-12/h5-6,8,11,16H,4,7,9-10H2,1-3H3
InChIKeyAMBQHWPJFADICD-UHFFFAOYSA-N
XLogP2.31
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(ethylaminomethyl)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl 6-(ethylaminomethyl)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 83956784) is methyl 6-(ethylaminomethyl)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 6-(ethylaminomethyl)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl 6-(ethylaminomethyl)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCNCc1ccc2c(c1)CC(C)N(C(=O)OC)C2.
What is the InChIKey of methyl 6-(ethylaminomethyl)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is AMBQHWPJFADICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-4-16-9-12-5-6-13-10-17(15(18)19-3)11(2)7-14(13)8-12/h5-6,8,11,16H,4,7,9-10H2,1-3H3.
What are the key properties of methyl 6-(ethylaminomethyl)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
methyl 6-(ethylaminomethyl)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 262.35 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(ethylaminomethyl)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 83956784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).