5-N-(3-methylbutyl)isoquinoline-5,8-diamine

C14H19N3 — CID 43448707

IUPAC5-N-(3-methylbutyl)isoquinoline-5,8-diamine
SMILESCC(C)CCNc1ccc(N)c2cnccc12
InChIInChI=1S/C14H19N3/c1-10(2)5-8-17-14-4-3-13(15)12-9-16-7-6-11(12)14/h3-4,6-7,9-10,17H,5,8,15H2,1-2H3
InChIKeyWVDOJMORKDZHRF-UHFFFAOYSA-N
MW229.33 g/mol
LogP3.28
Rot. Bonds4

About 5-N-(3-methylbutyl)isoquinoline-5,8-diamine

5-N-(3-methylbutyl)isoquinoline-5,8-diamine (PubChem CID 43448707) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 5-N-(3-methylbutyl)isoquinoline-5,8-diamine.

Molecular Properties

Compound Name5-N-(3-methylbutyl)isoquinoline-5,8-diamine
PubChem CID43448707
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name5-N-(3-methylbutyl)isoquinoline-5,8-diamine
SMILESCC(C)CCNc1ccc(N)c2cnccc12
InChIInChI=1S/C14H19N3/c1-10(2)5-8-17-14-4-3-13(15)12-9-16-7-6-11(12)14/h3-4,6-7,9-10,17H,5,8,15H2,1-2H3
InChIKeyWVDOJMORKDZHRF-UHFFFAOYSA-N
XLogP3.28
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-N-butylisoquinoline-5,8-diamine
CID 43448702
4-[(8-aminoisoquinolin-5-yl)amino]-3-methylbutan-1-ol
CID 66089874
3-[(8-aminoisoquinolin-5-yl)amino]propan-1-ol
CID 43448813
8-N-(2-aminoethyl)isoquinoline-5,8-diamine
CID 103138118
5-N-(3,3-dimethylbutan-2-yl)isoquinoline-5,8-diamine
CID 104827477
5-N-[2-(4-methylpiperazin-1-yl)ethyl]isoquinoline-5,8-diamine
CID 60924256
8-N-(2-methylsulfanylethyl)isoquinoline-5,8-diamine
CID 103138347
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-(2-methylpentan-3-yl)isoquinoline-5,8-diamine
CID 54954555
5-N-(3-methylbut-2-enyl)isoquinoline-5,8-diamine
CID 114155060
5-N-[2-(1-methylpyrazol-4-yl)ethyl]isoquinoline-5,8-diamine
CID 80680760

Frequently Asked Questions

What is the IUPAC name of 5-N-(3-methylbutyl)isoquinoline-5,8-diamine?
The IUPAC name of 5-N-(3-methylbutyl)isoquinoline-5,8-diamine (CID 43448707) is 5-N-(3-methylbutyl)isoquinoline-5,8-diamine.
What is the SMILES notation for 5-N-(3-methylbutyl)isoquinoline-5,8-diamine?
The canonical SMILES for 5-N-(3-methylbutyl)isoquinoline-5,8-diamine is CC(C)CCNc1ccc(N)c2cnccc12.
What is the InChIKey of 5-N-(3-methylbutyl)isoquinoline-5,8-diamine?
The InChIKey is WVDOJMORKDZHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c1-10(2)5-8-17-14-4-3-13(15)12-9-16-7-6-11(12)14/h3-4,6-7,9-10,17H,5,8,15H2,1-2H3.
What are the key properties of 5-N-(3-methylbutyl)isoquinoline-5,8-diamine?
5-N-(3-methylbutyl)isoquinoline-5,8-diamine has a molecular weight of 229.33 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3-methylbutyl)isoquinoline-5,8-diamine is sourced from PubChem (CID 43448707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).