ethyl 4-(isoquinolin-5-ylmethylamino)butanoate

C16H20N2O2 — CID 64580463

IUPACethyl 4-(isoquinolin-5-ylmethylamino)butanoate
SMILESCCOC(=O)CCCNCc1cccc2cnccc12
InChIInChI=1S/C16H20N2O2/c1-2-20-16(19)7-4-9-17-11-13-5-3-6-14-12-18-10-8-15(13)14/h3,5-6,8,10,12,17H,2,4,7,9,11H2,1H3
InChIKeyAKAGASLYWNRTBN-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.67
Rot. Bonds7

About ethyl 4-(isoquinolin-5-ylmethylamino)butanoate

ethyl 4-(isoquinolin-5-ylmethylamino)butanoate (PubChem CID 64580463) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is ethyl 4-(isoquinolin-5-ylmethylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(isoquinolin-5-ylmethylamino)butanoate
PubChem CID64580463
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Nameethyl 4-(isoquinolin-5-ylmethylamino)butanoate
SMILESCCOC(=O)CCCNCc1cccc2cnccc12
InChIInChI=1S/C16H20N2O2/c1-2-20-16(19)7-4-9-17-11-13-5-3-6-14-12-18-10-8-15(13)14/h3,5-6,8,10,12,17H,2,4,7,9,11H2,1H3
InChIKeyAKAGASLYWNRTBN-UHFFFAOYSA-N
XLogP2.67
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(isoquinolin-5-ylmethylamino)acetate
CID 62824255
methyl 4-(naphthalen-1-ylmethylamino)butanoate
CID 60676758
2-butoxy-N-(isoquinolin-5-ylmethyl)ethanamine
CID 62824958
ethyl 4-[(5-aminoisoquinolin-6-yl)amino]butanoate
CID 106948155
ethyl 4-[(2,3-difluorophenyl)methylamino]butanoate
CID 60720227
N-(isoquinolin-5-ylmethyl)-5-methylsulfanylpentan-1-amine
CID 104923096
N-(isoquinolin-5-ylmethyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 62823909
3-(cyclopropylmethoxy)-N-(isoquinolin-5-ylmethyl)propan-1-amine
CID 62823710
2-hydroxy-3-(isoquinolin-5-ylmethylamino)propanamide
CID 106171853
ethyl 4-[(1-methylindol-3-yl)methylamino]butanoate
CID 65072383
ethyl 4-(1-benzofuran-3-ylmethylamino)butanoate
CID 80702154
ethyl 4-[(2-pyridin-4-ylacetyl)amino]butanoate
CID 64580309

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(isoquinolin-5-ylmethylamino)butanoate?
The IUPAC name of ethyl 4-(isoquinolin-5-ylmethylamino)butanoate (CID 64580463) is ethyl 4-(isoquinolin-5-ylmethylamino)butanoate.
What is the SMILES notation for ethyl 4-(isoquinolin-5-ylmethylamino)butanoate?
The canonical SMILES for ethyl 4-(isoquinolin-5-ylmethylamino)butanoate is CCOC(=O)CCCNCc1cccc2cnccc12.
What is the InChIKey of ethyl 4-(isoquinolin-5-ylmethylamino)butanoate?
The InChIKey is AKAGASLYWNRTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-2-20-16(19)7-4-9-17-11-13-5-3-6-14-12-18-10-8-15(13)14/h3,5-6,8,10,12,17H,2,4,7,9,11H2,1H3.
What are the key properties of ethyl 4-(isoquinolin-5-ylmethylamino)butanoate?
ethyl 4-(isoquinolin-5-ylmethylamino)butanoate has a molecular weight of 272.35 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(isoquinolin-5-ylmethylamino)butanoate is sourced from PubChem (CID 64580463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).