5-N-(3-methylbut-2-enyl)isoquinoline-5,8-diamine

C14H17N3 — CID 114155060

IUPAC5-N-(3-methylbut-2-enyl)isoquinoline-5,8-diamine
SMILESCC(C)=CCNc1ccc(N)c2cnccc12
InChIInChI=1S/C14H17N3/c1-10(2)5-8-17-14-4-3-13(15)12-9-16-7-6-11(12)14/h3-7,9,17H,8,15H2,1-2H3
InChIKeyHOZZWGXNMACXSS-UHFFFAOYSA-N
MW227.31 g/mol
LogP3.20
Rot. Bonds3

About 5-N-(3-methylbut-2-enyl)isoquinoline-5,8-diamine

5-N-(3-methylbut-2-enyl)isoquinoline-5,8-diamine (PubChem CID 114155060) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is 5-N-(3-methylbut-2-enyl)isoquinoline-5,8-diamine.

Molecular Properties

Compound Name5-N-(3-methylbut-2-enyl)isoquinoline-5,8-diamine
PubChem CID114155060
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name5-N-(3-methylbut-2-enyl)isoquinoline-5,8-diamine
SMILESCC(C)=CCNc1ccc(N)c2cnccc12
InChIInChI=1S/C14H17N3/c1-10(2)5-8-17-14-4-3-13(15)12-9-16-7-6-11(12)14/h3-7,9,17H,8,15H2,1-2H3
InChIKeyHOZZWGXNMACXSS-UHFFFAOYSA-N
XLogP3.20
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-N-butylisoquinoline-5,8-diamine
CID 43448702
3-[(8-aminoisoquinolin-5-yl)amino]propan-1-ol
CID 43448813
1-[(8-aminoisoquinolin-5-yl)amino]-3-(dimethylamino)-2-methylpropan-2-ol
CID 106141945
5-N-(3-methylbutyl)isoquinoline-5,8-diamine
CID 43448707
4-[(8-aminoisoquinolin-5-yl)amino]-3-methylbutan-1-ol
CID 66089874
1-[(5-aminoisoquinolin-8-yl)amino]butan-2-ol
CID 103139218
2-[(8-aminoisoquinolin-5-yl)amino]ethyl carbamate
CID 83201721
3-[2-[(8-aminoisoquinolin-5-yl)amino]ethyl]-1,1-dimethylurea
CID 83115992
tert-butyl N-[2-[(8-aminoisoquinolin-5-yl)amino]ethyl]carbamate
CID 104932926
5-N-[(4,5-dimethylthiophen-2-yl)methyl]isoquinoline-5,8-diamine
CID 65246228
8-N-(2-aminoethyl)isoquinoline-5,8-diamine
CID 103138118
ethyl 4-[(8-aminoisoquinolin-5-yl)amino]butanoate
CID 64575006

Frequently Asked Questions

What is the IUPAC name of 5-N-(3-methylbut-2-enyl)isoquinoline-5,8-diamine?
The IUPAC name of 5-N-(3-methylbut-2-enyl)isoquinoline-5,8-diamine (CID 114155060) is 5-N-(3-methylbut-2-enyl)isoquinoline-5,8-diamine.
What is the SMILES notation for 5-N-(3-methylbut-2-enyl)isoquinoline-5,8-diamine?
The canonical SMILES for 5-N-(3-methylbut-2-enyl)isoquinoline-5,8-diamine is CC(C)=CCNc1ccc(N)c2cnccc12.
What is the InChIKey of 5-N-(3-methylbut-2-enyl)isoquinoline-5,8-diamine?
The InChIKey is HOZZWGXNMACXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3/c1-10(2)5-8-17-14-4-3-13(15)12-9-16-7-6-11(12)14/h3-7,9,17H,8,15H2,1-2H3.
What are the key properties of 5-N-(3-methylbut-2-enyl)isoquinoline-5,8-diamine?
5-N-(3-methylbut-2-enyl)isoquinoline-5,8-diamine has a molecular weight of 227.31 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3-methylbut-2-enyl)isoquinoline-5,8-diamine is sourced from PubChem (CID 114155060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).