5-N-butylisoquinoline-5,8-diamine

C13H17N3 — CID 43448702

IUPAC5-N-butylisoquinoline-5,8-diamine
SMILESCCCCNc1ccc(N)c2cnccc12
InChIInChI=1S/C13H17N3/c1-2-3-7-16-13-5-4-12(14)11-9-15-8-6-10(11)13/h4-6,8-9,16H,2-3,7,14H2,1H3
InChIKeyJPYLZPLESALHJK-UHFFFAOYSA-N
MW215.30 g/mol
LogP3.03
Rot. Bonds4

About 5-N-butylisoquinoline-5,8-diamine

5-N-butylisoquinoline-5,8-diamine (PubChem CID 43448702) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 5-N-butylisoquinoline-5,8-diamine.

Molecular Properties

Compound Name5-N-butylisoquinoline-5,8-diamine
PubChem CID43448702
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name5-N-butylisoquinoline-5,8-diamine
SMILESCCCCNc1ccc(N)c2cnccc12
InChIInChI=1S/C13H17N3/c1-2-3-7-16-13-5-4-12(14)11-9-15-8-6-10(11)13/h4-6,8-9,16H,2-3,7,14H2,1H3
InChIKeyJPYLZPLESALHJK-UHFFFAOYSA-N
XLogP3.03
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 53.03
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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Related Compounds

3-[(8-aminoisoquinolin-5-yl)amino]propan-1-ol
CID 43448813
5-N-(3-methylbutyl)isoquinoline-5,8-diamine
CID 43448707
ethyl 4-[(8-aminoisoquinolin-5-yl)amino]butanoate
CID 64575006
8-N-(2-aminoethyl)isoquinoline-5,8-diamine
CID 103138118
8-N-(3-cyclopropylpropyl)isoquinoline-5,8-diamine
CID 103139301
8-N-(2,2-dimethylheptyl)isoquinoline-5,8-diamine
CID 103138755
5-N-[2-(4-methylpiperazin-1-yl)ethyl]isoquinoline-5,8-diamine
CID 60924256
8-N-(2-methylsulfanylethyl)isoquinoline-5,8-diamine
CID 103138347
8-N-(3-phenylpropyl)isoquinoline-5,8-diamine
CID 103137417
2-[(8-aminoisoquinolin-5-yl)amino]ethyl carbamate
CID 83201721
3-[2-[(8-aminoisoquinolin-5-yl)amino]ethyl]-1,1-dimethylurea
CID 83115992
5-N-(3-methylbut-2-enyl)isoquinoline-5,8-diamine
CID 114155060

Frequently Asked Questions

What is the IUPAC name of 5-N-butylisoquinoline-5,8-diamine?
The IUPAC name of 5-N-butylisoquinoline-5,8-diamine (CID 43448702) is 5-N-butylisoquinoline-5,8-diamine.
What is the SMILES notation for 5-N-butylisoquinoline-5,8-diamine?
The canonical SMILES for 5-N-butylisoquinoline-5,8-diamine is CCCCNc1ccc(N)c2cnccc12.
What is the InChIKey of 5-N-butylisoquinoline-5,8-diamine?
The InChIKey is JPYLZPLESALHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-2-3-7-16-13-5-4-12(14)11-9-15-8-6-10(11)13/h4-6,8-9,16H,2-3,7,14H2,1H3.
What are the key properties of 5-N-butylisoquinoline-5,8-diamine?
5-N-butylisoquinoline-5,8-diamine has a molecular weight of 215.30 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-butylisoquinoline-5,8-diamine is sourced from PubChem (CID 43448702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).