8-N-ethyl-8-N-(2-fluorophenyl)isoquinoline-5,8-diamine

C17H16FN3 — CID 103138033

IUPAC8-N-ethyl-8-N-(2-fluorophenyl)isoquinoline-5,8-diamine
SMILESCCN(c1ccccc1F)c1ccc(N)c2ccncc12
InChIInChI=1S/C17H16FN3/c1-2-21(17-6-4-3-5-14(17)18)16-8-7-15(19)12-9-10-20-11-13(12)16/h3-11H,2,19H2,1H3
InChIKeyWXMUSFJTQUNRFS-UHFFFAOYSA-N
MW281.33 g/mol
LogP4.11
Rot. Bonds3

About 8-N-ethyl-8-N-(2-fluorophenyl)isoquinoline-5,8-diamine

8-N-ethyl-8-N-(2-fluorophenyl)isoquinoline-5,8-diamine (PubChem CID 103138033) has the molecular formula C17H16FN3 and a molecular weight of 281.33 g/mol. Its IUPAC name is 8-N-ethyl-8-N-(2-fluorophenyl)isoquinoline-5,8-diamine.

Molecular Properties

Compound Name8-N-ethyl-8-N-(2-fluorophenyl)isoquinoline-5,8-diamine
PubChem CID103138033
Molecular FormulaC17H16FN3
Molecular Weight281.33 g/mol
Exact Mass281.13
IUPAC Name8-N-ethyl-8-N-(2-fluorophenyl)isoquinoline-5,8-diamine
SMILESCCN(c1ccccc1F)c1ccc(N)c2ccncc12
InChIInChI=1S/C17H16FN3/c1-2-21(17-6-4-3-5-14(17)18)16-8-7-15(19)12-9-10-20-11-13(12)16/h3-11H,2,19H2,1H3
InChIKeyWXMUSFJTQUNRFS-UHFFFAOYSA-N
XLogP4.11
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-N-ethyl-8-N-(2-fluorophenyl)isoquinoline-5,8-diamine?
The IUPAC name of 8-N-ethyl-8-N-(2-fluorophenyl)isoquinoline-5,8-diamine (CID 103138033) is 8-N-ethyl-8-N-(2-fluorophenyl)isoquinoline-5,8-diamine.
What is the SMILES notation for 8-N-ethyl-8-N-(2-fluorophenyl)isoquinoline-5,8-diamine?
The canonical SMILES for 8-N-ethyl-8-N-(2-fluorophenyl)isoquinoline-5,8-diamine is CCN(c1ccccc1F)c1ccc(N)c2ccncc12.
What is the InChIKey of 8-N-ethyl-8-N-(2-fluorophenyl)isoquinoline-5,8-diamine?
The InChIKey is WXMUSFJTQUNRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3/c1-2-21(17-6-4-3-5-14(17)18)16-8-7-15(19)12-9-10-20-11-13(12)16/h3-11H,2,19H2,1H3.
What are the key properties of 8-N-ethyl-8-N-(2-fluorophenyl)isoquinoline-5,8-diamine?
8-N-ethyl-8-N-(2-fluorophenyl)isoquinoline-5,8-diamine has a molecular weight of 281.33 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-ethyl-8-N-(2-fluorophenyl)isoquinoline-5,8-diamine is sourced from PubChem (CID 103138033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).