5-N-(4-ethylphenyl)isoquinoline-5,8-diamine

C17H17N3 — CID 43448787

IUPAC5-N-(4-ethylphenyl)isoquinoline-5,8-diamine
SMILESCCc1ccc(Nc2ccc(N)c3cnccc23)cc1
InChIInChI=1S/C17H17N3/c1-2-12-3-5-13(6-4-12)20-17-8-7-16(18)15-11-19-10-9-14(15)17/h3-11,20H,2,18H2,1H3
InChIKeyKHQOGLRXORZOHH-UHFFFAOYSA-N
MW263.34 g/mol
LogP4.12
Rot. Bonds3

About 5-N-(4-ethylphenyl)isoquinoline-5,8-diamine

5-N-(4-ethylphenyl)isoquinoline-5,8-diamine (PubChem CID 43448787) has the molecular formula C17H17N3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 5-N-(4-ethylphenyl)isoquinoline-5,8-diamine.

Molecular Properties

Compound Name5-N-(4-ethylphenyl)isoquinoline-5,8-diamine
PubChem CID43448787
Molecular FormulaC17H17N3
Molecular Weight263.34 g/mol
Exact Mass263.14
IUPAC Name5-N-(4-ethylphenyl)isoquinoline-5,8-diamine
SMILESCCc1ccc(Nc2ccc(N)c3cnccc23)cc1
InChIInChI=1S/C17H17N3/c1-2-12-3-5-13(6-4-12)20-17-8-7-16(18)15-11-19-10-9-14(15)17/h3-11,20H,2,18H2,1H3
InChIKeyKHQOGLRXORZOHH-UHFFFAOYSA-N
XLogP4.12
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 54.12
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

8-N-(4-ethylphenyl)isoquinoline-5,8-diamine
CID 103137089
5-N-(4-iodophenyl)isoquinoline-5,8-diamine
CID 43448766
5-N-(2,5-difluorophenyl)isoquinoline-5,8-diamine
CID 43448757
5-N-butylisoquinoline-5,8-diamine
CID 43448702
5-N-(2-methylpentan-3-yl)isoquinoline-5,8-diamine
CID 54954555
5-N-(2,6-difluorophenyl)isoquinoline-5,8-diamine
CID 43448805
5-N-(4-bromo-2-fluorophenyl)isoquinoline-5,8-diamine
CID 43448758
5-N-(3-methylbutyl)isoquinoline-5,8-diamine
CID 43448707
8-ethylisoquinolin-5-amine
CID 58807103
isoquinoline-5,8-diamine;hydrochloride
CID 75525603
8-N-(3-chloro-4-methoxyphenyl)isoquinoline-5,8-diamine
CID 103136960
8-N-(3-bromo-4-chlorophenyl)isoquinoline-5,8-diamine
CID 103138705

Frequently Asked Questions

What is the IUPAC name of 5-N-(4-ethylphenyl)isoquinoline-5,8-diamine?
The IUPAC name of 5-N-(4-ethylphenyl)isoquinoline-5,8-diamine (CID 43448787) is 5-N-(4-ethylphenyl)isoquinoline-5,8-diamine.
What is the SMILES notation for 5-N-(4-ethylphenyl)isoquinoline-5,8-diamine?
The canonical SMILES for 5-N-(4-ethylphenyl)isoquinoline-5,8-diamine is CCc1ccc(Nc2ccc(N)c3cnccc23)cc1.
What is the InChIKey of 5-N-(4-ethylphenyl)isoquinoline-5,8-diamine?
The InChIKey is KHQOGLRXORZOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3/c1-2-12-3-5-13(6-4-12)20-17-8-7-16(18)15-11-19-10-9-14(15)17/h3-11,20H,2,18H2,1H3.
What are the key properties of 5-N-(4-ethylphenyl)isoquinoline-5,8-diamine?
5-N-(4-ethylphenyl)isoquinoline-5,8-diamine has a molecular weight of 263.34 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4-ethylphenyl)isoquinoline-5,8-diamine is sourced from PubChem (CID 43448787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).