6-N-ethyl-6-N-(3-fluorophenyl)isoquinoline-5,6-diamine

C17H16FN3 — CID 106947935

IUPAC6-N-ethyl-6-N-(3-fluorophenyl)isoquinoline-5,6-diamine
SMILESCCN(c1cccc(F)c1)c1ccc2cnccc2c1N
InChIInChI=1S/C17H16FN3/c1-2-21(14-5-3-4-13(18)10-14)16-7-6-12-11-20-9-8-15(12)17(16)19/h3-11H,2,19H2,1H3
InChIKeyQMGVUOVTCDWLMN-UHFFFAOYSA-N
MW281.33 g/mol
LogP4.11
Rot. Bonds3

About 6-N-ethyl-6-N-(3-fluorophenyl)isoquinoline-5,6-diamine

6-N-ethyl-6-N-(3-fluorophenyl)isoquinoline-5,6-diamine (PubChem CID 106947935) has the molecular formula C17H16FN3 and a molecular weight of 281.33 g/mol. Its IUPAC name is 6-N-ethyl-6-N-(3-fluorophenyl)isoquinoline-5,6-diamine.

Molecular Properties

Compound Name6-N-ethyl-6-N-(3-fluorophenyl)isoquinoline-5,6-diamine
PubChem CID106947935
Molecular FormulaC17H16FN3
Molecular Weight281.33 g/mol
Exact Mass281.13
IUPAC Name6-N-ethyl-6-N-(3-fluorophenyl)isoquinoline-5,6-diamine
SMILESCCN(c1cccc(F)c1)c1ccc2cnccc2c1N
InChIInChI=1S/C17H16FN3/c1-2-21(14-5-3-4-13(18)10-14)16-7-6-12-11-20-9-8-15(12)17(16)19/h3-11H,2,19H2,1H3
InChIKeyQMGVUOVTCDWLMN-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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Related Compounds

4-(chloromethyl)-N-ethyl-N-(3-fluorophenyl)pyridin-3-amine
CID 105067407
6-N-[(4-fluorophenyl)methyl]-6-N-methylisoquinoline-5,6-diamine
CID 106947676
6-N-butyl-6-N-ethylisoquinoline-5,6-diamine
CID 106947469
6-N-ethyl-6-N-(2-methylpropyl)isoquinoline-5,6-diamine
CID 106947622
2-amino-3-(N-ethyl-3-fluoroanilino)benzenesulfonamide
CID 115992583
6-N-cycloheptyl-6-N-methylisoquinoline-5,6-diamine
CID 106947696
6-N-methyl-6-N-[(3-methylphenyl)methyl]isoquinoline-5,6-diamine
CID 106947745
3-N-ethyl-3-N-(3-fluorophenyl)quinoxaline-2,3-diamine
CID 102985857
6-chloro-2-N-ethyl-2-N-(3-fluorophenyl)pyridine-2,3-diamine
CID 115474017
6-N-[(3-bromophenyl)methyl]-6-N-methylisoquinoline-5,6-diamine
CID 106947750
3-bromo-2-N-ethyl-2-N-(3-fluorophenyl)pyridine-2,5-diamine
CID 79534994
6-N-ethyl-6-N-phenylquinoline-5,6-diamine
CID 43809497

Frequently Asked Questions

What is the IUPAC name of 6-N-ethyl-6-N-(3-fluorophenyl)isoquinoline-5,6-diamine?
The IUPAC name of 6-N-ethyl-6-N-(3-fluorophenyl)isoquinoline-5,6-diamine (CID 106947935) is 6-N-ethyl-6-N-(3-fluorophenyl)isoquinoline-5,6-diamine.
What is the SMILES notation for 6-N-ethyl-6-N-(3-fluorophenyl)isoquinoline-5,6-diamine?
The canonical SMILES for 6-N-ethyl-6-N-(3-fluorophenyl)isoquinoline-5,6-diamine is CCN(c1cccc(F)c1)c1ccc2cnccc2c1N.
What is the InChIKey of 6-N-ethyl-6-N-(3-fluorophenyl)isoquinoline-5,6-diamine?
The InChIKey is QMGVUOVTCDWLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3/c1-2-21(14-5-3-4-13(18)10-14)16-7-6-12-11-20-9-8-15(12)17(16)19/h3-11H,2,19H2,1H3.
What are the key properties of 6-N-ethyl-6-N-(3-fluorophenyl)isoquinoline-5,6-diamine?
6-N-ethyl-6-N-(3-fluorophenyl)isoquinoline-5,6-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 6-N-ethyl-6-N-(3-fluorophenyl)isoquinoline-5,6-diamine is sourced from PubChem (CID 106947935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).