2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-butylacetamide

C15H23N3O — CID 114524122

IUPAC2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-butylacetamide
SMILESCCCCNC(=O)CN1CCc2cccc(N)c2C1
InChIInChI=1S/C15H23N3O/c1-2-3-8-17-15(19)11-18-9-7-12-5-4-6-14(16)13(12)10-18/h4-6H,2-3,7-11,16H2,1H3,(H,17,19)
InChIKeyJZOJBQGDNUPDSF-UHFFFAOYSA-N
MW261.37 g/mol
LogP1.54
Rot. Bonds5

About 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-butylacetamide

2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-butylacetamide (PubChem CID 114524122) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-butylacetamide.

Molecular Properties

Compound Name2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-butylacetamide
PubChem CID114524122
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-butylacetamide
SMILESCCCCNC(=O)CN1CCc2cccc(N)c2C1
InChIInChI=1S/C15H23N3O/c1-2-3-8-17-15(19)11-18-9-7-12-5-4-6-14(16)13(12)10-18/h4-6H,2-3,7-11,16H2,1H3,(H,17,19)
InChIKeyJZOJBQGDNUPDSF-UHFFFAOYSA-N
XLogP1.54
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-butylacetamide?
The IUPAC name of 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-butylacetamide (CID 114524122) is 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-butylacetamide.
What is the SMILES notation for 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-butylacetamide?
The canonical SMILES for 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-butylacetamide is CCCCNC(=O)CN1CCc2cccc(N)c2C1.
What is the InChIKey of 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-butylacetamide?
The InChIKey is JZOJBQGDNUPDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c1-2-3-8-17-15(19)11-18-9-7-12-5-4-6-14(16)13(12)10-18/h4-6H,2-3,7-11,16H2,1H3,(H,17,19).
What are the key properties of 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-butylacetamide?
2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-butylacetamide has a molecular weight of 261.37 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-butylacetamide is sourced from PubChem (CID 114524122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).