2-N-(2-ethoxyethyl)-2-N-ethyl-3-(4-fluorophenyl)-2-methylpropane-1,2-diamine

C16H27FN2O — CID 114831420

IUPAC2-N-(2-ethoxyethyl)-2-N-ethyl-3-(4-fluorophenyl)-2-methylpropane-1,2-diamine
SMILESCCOCCN(CC)C(C)(CN)Cc1ccc(F)cc1
InChIInChI=1S/C16H27FN2O/c1-4-19(10-11-20-5-2)16(3,13-18)12-14-6-8-15(17)9-7-14/h6-9H,4-5,10-13,18H2,1-3H3
InChIKeyIHPFMGNPOLKWDL-UHFFFAOYSA-N
MW282.40 g/mol
LogP2.44
Rot. Bonds9

About 2-N-(2-ethoxyethyl)-2-N-ethyl-3-(4-fluorophenyl)-2-methylpropane-1,2-diamine

2-N-(2-ethoxyethyl)-2-N-ethyl-3-(4-fluorophenyl)-2-methylpropane-1,2-diamine (PubChem CID 114831420) has the molecular formula C16H27FN2O and a molecular weight of 282.40 g/mol. Its IUPAC name is 2-N-(2-ethoxyethyl)-2-N-ethyl-3-(4-fluorophenyl)-2-methylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-(2-ethoxyethyl)-2-N-ethyl-3-(4-fluorophenyl)-2-methylpropane-1,2-diamine
PubChem CID114831420
Molecular FormulaC16H27FN2O
Molecular Weight282.40 g/mol
Exact Mass282.21
IUPAC Name2-N-(2-ethoxyethyl)-2-N-ethyl-3-(4-fluorophenyl)-2-methylpropane-1,2-diamine
SMILESCCOCCN(CC)C(C)(CN)Cc1ccc(F)cc1
InChIInChI=1S/C16H27FN2O/c1-4-19(10-11-20-5-2)16(3,13-18)12-14-6-8-15(17)9-7-14/h6-9H,4-5,10-13,18H2,1-3H3
InChIKeyIHPFMGNPOLKWDL-UHFFFAOYSA-N
XLogP2.44
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-ethoxyethyl)-2-N-ethyl-3-(4-fluorophenyl)-2-methylpropane-1,2-diamine?
The IUPAC name of 2-N-(2-ethoxyethyl)-2-N-ethyl-3-(4-fluorophenyl)-2-methylpropane-1,2-diamine (CID 114831420) is 2-N-(2-ethoxyethyl)-2-N-ethyl-3-(4-fluorophenyl)-2-methylpropane-1,2-diamine.
What is the SMILES notation for 2-N-(2-ethoxyethyl)-2-N-ethyl-3-(4-fluorophenyl)-2-methylpropane-1,2-diamine?
The canonical SMILES for 2-N-(2-ethoxyethyl)-2-N-ethyl-3-(4-fluorophenyl)-2-methylpropane-1,2-diamine is CCOCCN(CC)C(C)(CN)Cc1ccc(F)cc1.
What is the InChIKey of 2-N-(2-ethoxyethyl)-2-N-ethyl-3-(4-fluorophenyl)-2-methylpropane-1,2-diamine?
The InChIKey is IHPFMGNPOLKWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN2O/c1-4-19(10-11-20-5-2)16(3,13-18)12-14-6-8-15(17)9-7-14/h6-9H,4-5,10-13,18H2,1-3H3.
What are the key properties of 2-N-(2-ethoxyethyl)-2-N-ethyl-3-(4-fluorophenyl)-2-methylpropane-1,2-diamine?
2-N-(2-ethoxyethyl)-2-N-ethyl-3-(4-fluorophenyl)-2-methylpropane-1,2-diamine has a molecular weight of 282.40 g/mol, XLogP of 2.44, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-ethoxyethyl)-2-N-ethyl-3-(4-fluorophenyl)-2-methylpropane-1,2-diamine is sourced from PubChem (CID 114831420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).