methyl 2-[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate

C14H20N2O2 — CID 113369056

IUPACmethyl 2-[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate
SMILESCOC(=O)C(C)N1CCc2ccccc2C1CN
InChIInChI=1S/C14H20N2O2/c1-10(14(17)18-2)16-8-7-11-5-3-4-6-12(11)13(16)9-15/h3-6,10,13H,7-9,15H2,1-2H3
InChIKeyQFDIRDFUHJAHQO-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.11
Rot. Bonds3

About methyl 2-[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate

methyl 2-[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate (PubChem CID 113369056) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is methyl 2-[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate
PubChem CID113369056
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Namemethyl 2-[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate
SMILESCOC(=O)C(C)N1CCc2ccccc2C1CN
InChIInChI=1S/C14H20N2O2/c1-10(14(17)18-2)16-8-7-11-5-3-4-6-12(11)13(16)9-15/h3-6,10,13H,7-9,15H2,1-2H3
InChIKeyQFDIRDFUHJAHQO-UHFFFAOYSA-N
XLogP1.11
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate with MolForge

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Related Compounds

1-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 82506899
tert-butyl (1S)-1-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95473848
methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 51886799
2-[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethylacetamide
CID 63949438
(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)methanamine
CID 113369044
tert-butyl 1-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 114284690
dimethyl 2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate
CID 11186826
[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3-ethoxycyclobutyl)methanone
CID 167906369
[2-[2-(3-methylbutoxy)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine
CID 63949433
2-(4-methoxybutan-2-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 65066841
1-(aminomethyl)-N-tert-butyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 114804954
1-(aminomethyl)-N-[1-(4-methyl-2-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 167756843

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate?
The IUPAC name of methyl 2-[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate (CID 113369056) is methyl 2-[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate.
What is the SMILES notation for methyl 2-[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate?
The canonical SMILES for methyl 2-[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate is COC(=O)C(C)N1CCc2ccccc2C1CN.
What is the InChIKey of methyl 2-[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate?
The InChIKey is QFDIRDFUHJAHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-10(14(17)18-2)16-8-7-11-5-3-4-6-12(11)13(16)9-15/h3-6,10,13H,7-9,15H2,1-2H3.
What are the key properties of methyl 2-[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate?
methyl 2-[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate has a molecular weight of 248.33 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate is sourced from PubChem (CID 113369056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).