3-(2-fluorophenyl)-2-methyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]propane-1,2-diamine

C16H25FN2O — CID 114831766

IUPAC3-(2-fluorophenyl)-2-methyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]propane-1,2-diamine
SMILESC=C(C)COCCNC(C)(CN)Cc1ccccc1F
InChIInChI=1S/C16H25FN2O/c1-13(2)11-20-9-8-19-16(3,12-18)10-14-6-4-5-7-15(14)17/h4-7,19H,1,8-12,18H2,2-3H3
InChIKeySTUHVVYDZAKSJA-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.27
Rot. Bonds9

About 3-(2-fluorophenyl)-2-methyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]propane-1,2-diamine

3-(2-fluorophenyl)-2-methyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]propane-1,2-diamine (PubChem CID 114831766) has the molecular formula C16H25FN2O and a molecular weight of 280.39 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-2-methyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]propane-1,2-diamine.

Molecular Properties

Compound Name3-(2-fluorophenyl)-2-methyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]propane-1,2-diamine
PubChem CID114831766
Molecular FormulaC16H25FN2O
Molecular Weight280.39 g/mol
Exact Mass280.20
IUPAC Name3-(2-fluorophenyl)-2-methyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]propane-1,2-diamine
SMILESC=C(C)COCCNC(C)(CN)Cc1ccccc1F
InChIInChI=1S/C16H25FN2O/c1-13(2)11-20-9-8-19-16(3,12-18)10-14-6-4-5-7-15(14)17/h4-7,19H,1,8-12,18H2,2-3H3
InChIKeySTUHVVYDZAKSJA-UHFFFAOYSA-N
XLogP2.27
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-2-methyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]propane-1,2-diamine?
The IUPAC name of 3-(2-fluorophenyl)-2-methyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]propane-1,2-diamine (CID 114831766) is 3-(2-fluorophenyl)-2-methyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]propane-1,2-diamine.
What is the SMILES notation for 3-(2-fluorophenyl)-2-methyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]propane-1,2-diamine?
The canonical SMILES for 3-(2-fluorophenyl)-2-methyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]propane-1,2-diamine is C=C(C)COCCNC(C)(CN)Cc1ccccc1F.
What is the InChIKey of 3-(2-fluorophenyl)-2-methyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]propane-1,2-diamine?
The InChIKey is STUHVVYDZAKSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O/c1-13(2)11-20-9-8-19-16(3,12-18)10-14-6-4-5-7-15(14)17/h4-7,19H,1,8-12,18H2,2-3H3.
What are the key properties of 3-(2-fluorophenyl)-2-methyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]propane-1,2-diamine?
3-(2-fluorophenyl)-2-methyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]propane-1,2-diamine has a molecular weight of 280.39 g/mol, XLogP of 2.27, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-2-methyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]propane-1,2-diamine is sourced from PubChem (CID 114831766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).