methyl 3-[(5-bromoisoquinolin-1-yl)-ethylamino]propanoate

C15H17BrN2O2 — CID 106541921

IUPACmethyl 3-[(5-bromoisoquinolin-1-yl)-ethylamino]propanoate
SMILESCCN(CCC(=O)OC)c1nccc2c(Br)cccc12
InChIInChI=1S/C15H17BrN2O2/c1-3-18(10-8-14(19)20-2)15-12-5-4-6-13(16)11(12)7-9-17-15/h4-7,9H,3,8,10H2,1-2H3
InChIKeyLIPYZJDCDSQRNS-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.39
Rot. Bonds5

About methyl 3-[(5-bromoisoquinolin-1-yl)-ethylamino]propanoate

methyl 3-[(5-bromoisoquinolin-1-yl)-ethylamino]propanoate (PubChem CID 106541921) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is methyl 3-[(5-bromoisoquinolin-1-yl)-ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5-bromoisoquinolin-1-yl)-ethylamino]propanoate
PubChem CID106541921
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Namemethyl 3-[(5-bromoisoquinolin-1-yl)-ethylamino]propanoate
SMILESCCN(CCC(=O)OC)c1nccc2c(Br)cccc12
InChIInChI=1S/C15H17BrN2O2/c1-3-18(10-8-14(19)20-2)15-12-5-4-6-13(16)11(12)7-9-17-15/h4-7,9H,3,8,10H2,1-2H3
InChIKeyLIPYZJDCDSQRNS-UHFFFAOYSA-N
XLogP3.39
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[ethyl-(5-methoxyisoquinolin-1-yl)amino]propanoate
CID 106541919
methyl 2-[ethyl-(3-methoxy-3-oxopropyl)amino]pyridine-3-carboxylate
CID 62005155
2-[(5-bromoisoquinolin-1-yl)-butylamino]ethanol
CID 106541425
methyl 6-[(5-bromoisoquinolin-1-yl)amino]hexanoate
CID 106541889
ethyl 2-[(5-bromoisoquinolin-1-yl)-cyclopropylamino]acetate
CID 106541932
5-bromo-N-(2-bromoethyl)-N-propan-2-ylisoquinolin-1-amine
CID 106542837
methyl 4-[ethyl-(3-methoxy-3-oxopropyl)amino]pyridine-2-carboxylate
CID 66285535
N'-(5-bromoisoquinolin-1-yl)-N'-propan-2-ylethane-1,2-diamine
CID 106542301
3-[(5-bromoisoquinolin-1-yl)-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 106537048
methyl 3-(2-bromo-4-cyano-N-ethylanilino)propanoate
CID 82801369
3-[(5-bromoisoquinolin-1-yl)-methylamino]-N'-hydroxypropanimidamide
CID 106537032
methyl 3-[(3-carbamoyl-2-pyridinyl)-(2-methoxyethyl)amino]propanoate
CID 115538155

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-bromoisoquinolin-1-yl)-ethylamino]propanoate?
The IUPAC name of methyl 3-[(5-bromoisoquinolin-1-yl)-ethylamino]propanoate (CID 106541921) is methyl 3-[(5-bromoisoquinolin-1-yl)-ethylamino]propanoate.
What is the SMILES notation for methyl 3-[(5-bromoisoquinolin-1-yl)-ethylamino]propanoate?
The canonical SMILES for methyl 3-[(5-bromoisoquinolin-1-yl)-ethylamino]propanoate is CCN(CCC(=O)OC)c1nccc2c(Br)cccc12.
What is the InChIKey of methyl 3-[(5-bromoisoquinolin-1-yl)-ethylamino]propanoate?
The InChIKey is LIPYZJDCDSQRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-3-18(10-8-14(19)20-2)15-12-5-4-6-13(16)11(12)7-9-17-15/h4-7,9H,3,8,10H2,1-2H3.
What are the key properties of methyl 3-[(5-bromoisoquinolin-1-yl)-ethylamino]propanoate?
methyl 3-[(5-bromoisoquinolin-1-yl)-ethylamino]propanoate has a molecular weight of 337.22 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-bromoisoquinolin-1-yl)-ethylamino]propanoate is sourced from PubChem (CID 106541921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).