4-(6-chloroisoquinolin-1-yl)butan-1-amine

C13H15ClN2 — CID 82577669

IUPAC4-(6-chloroisoquinolin-1-yl)butan-1-amine
SMILESNCCCCc1nccc2cc(Cl)ccc12
InChIInChI=1S/C13H15ClN2/c14-11-4-5-12-10(9-11)6-8-16-13(12)3-1-2-7-15/h4-6,8-9H,1-3,7,15H2
InChIKeyDNSJUPPHMDXTNI-UHFFFAOYSA-N
MW234.73 g/mol
LogP3.17
Rot. Bonds4

About 4-(6-chloroisoquinolin-1-yl)butan-1-amine

4-(6-chloroisoquinolin-1-yl)butan-1-amine (PubChem CID 82577669) has the molecular formula C13H15ClN2 and a molecular weight of 234.73 g/mol. Its IUPAC name is 4-(6-chloroisoquinolin-1-yl)butan-1-amine.

Molecular Properties

Compound Name4-(6-chloroisoquinolin-1-yl)butan-1-amine
PubChem CID82577669
Molecular FormulaC13H15ClN2
Molecular Weight234.73 g/mol
Exact Mass234.09
IUPAC Name4-(6-chloroisoquinolin-1-yl)butan-1-amine
SMILESNCCCCc1nccc2cc(Cl)ccc12
InChIInChI=1S/C13H15ClN2/c14-11-4-5-12-10(9-11)6-8-16-13(12)3-1-2-7-15/h4-6,8-9H,1-3,7,15H2
InChIKeyDNSJUPPHMDXTNI-UHFFFAOYSA-N
XLogP3.17
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloroisoquinolin-1-yl)butan-1-amine?
The IUPAC name of 4-(6-chloroisoquinolin-1-yl)butan-1-amine (CID 82577669) is 4-(6-chloroisoquinolin-1-yl)butan-1-amine.
What is the SMILES notation for 4-(6-chloroisoquinolin-1-yl)butan-1-amine?
The canonical SMILES for 4-(6-chloroisoquinolin-1-yl)butan-1-amine is NCCCCc1nccc2cc(Cl)ccc12.
What is the InChIKey of 4-(6-chloroisoquinolin-1-yl)butan-1-amine?
The InChIKey is DNSJUPPHMDXTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2/c14-11-4-5-12-10(9-11)6-8-16-13(12)3-1-2-7-15/h4-6,8-9H,1-3,7,15H2.
What are the key properties of 4-(6-chloroisoquinolin-1-yl)butan-1-amine?
4-(6-chloroisoquinolin-1-yl)butan-1-amine has a molecular weight of 234.73 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloroisoquinolin-1-yl)butan-1-amine is sourced from PubChem (CID 82577669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).