6-N-[(4-fluorophenyl)methyl]-6-N-methylisoquinoline-5,6-diamine

C17H16FN3 — CID 106947676

IUPAC6-N-[(4-fluorophenyl)methyl]-6-N-methylisoquinoline-5,6-diamine
SMILESCN(Cc1ccc(F)cc1)c1ccc2cnccc2c1N
InChIInChI=1S/C17H16FN3/c1-21(11-12-2-5-14(18)6-3-12)16-7-4-13-10-20-9-8-15(13)17(16)19/h2-10H,11,19H2,1H3
InChIKeyKZJCCDSAECVKAT-UHFFFAOYSA-N
MW281.33 g/mol
LogP3.59
Rot. Bonds3

About 6-N-[(4-fluorophenyl)methyl]-6-N-methylisoquinoline-5,6-diamine

6-N-[(4-fluorophenyl)methyl]-6-N-methylisoquinoline-5,6-diamine (PubChem CID 106947676) has the molecular formula C17H16FN3 and a molecular weight of 281.33 g/mol. Its IUPAC name is 6-N-[(4-fluorophenyl)methyl]-6-N-methylisoquinoline-5,6-diamine.

Molecular Properties

Compound Name6-N-[(4-fluorophenyl)methyl]-6-N-methylisoquinoline-5,6-diamine
PubChem CID106947676
Molecular FormulaC17H16FN3
Molecular Weight281.33 g/mol
Exact Mass281.13
IUPAC Name6-N-[(4-fluorophenyl)methyl]-6-N-methylisoquinoline-5,6-diamine
SMILESCN(Cc1ccc(F)cc1)c1ccc2cnccc2c1N
InChIInChI=1S/C17H16FN3/c1-21(11-12-2-5-14(18)6-3-12)16-7-4-13-10-20-9-8-15(13)17(16)19/h2-10H,11,19H2,1H3
InChIKeyKZJCCDSAECVKAT-UHFFFAOYSA-N
XLogP3.59
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 ≤ 53.59
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 6-N-[(4-fluorophenyl)methyl]-6-N-methylisoquinoline-5,6-diamine?
The IUPAC name of 6-N-[(4-fluorophenyl)methyl]-6-N-methylisoquinoline-5,6-diamine (CID 106947676) is 6-N-[(4-fluorophenyl)methyl]-6-N-methylisoquinoline-5,6-diamine.
What is the SMILES notation for 6-N-[(4-fluorophenyl)methyl]-6-N-methylisoquinoline-5,6-diamine?
The canonical SMILES for 6-N-[(4-fluorophenyl)methyl]-6-N-methylisoquinoline-5,6-diamine is CN(Cc1ccc(F)cc1)c1ccc2cnccc2c1N.
What is the InChIKey of 6-N-[(4-fluorophenyl)methyl]-6-N-methylisoquinoline-5,6-diamine?
The InChIKey is KZJCCDSAECVKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3/c1-21(11-12-2-5-14(18)6-3-12)16-7-4-13-10-20-9-8-15(13)17(16)19/h2-10H,11,19H2,1H3.
What are the key properties of 6-N-[(4-fluorophenyl)methyl]-6-N-methylisoquinoline-5,6-diamine?
6-N-[(4-fluorophenyl)methyl]-6-N-methylisoquinoline-5,6-diamine has a molecular weight of 281.33 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(4-fluorophenyl)methyl]-6-N-methylisoquinoline-5,6-diamine is sourced from PubChem (CID 106947676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).