1-N-ethyl-1-N-(2-fluorophenyl)-4-methoxybutane-1,2-diamine

C13H21FN2O — CID 62478003

IUPAC1-N-ethyl-1-N-(2-fluorophenyl)-4-methoxybutane-1,2-diamine
SMILESCCN(CC(N)CCOC)c1ccccc1F
InChIInChI=1S/C13H21FN2O/c1-3-16(10-11(15)8-9-17-2)13-7-5-4-6-12(13)14/h4-7,11H,3,8-10,15H2,1-2H3
InChIKeyXAFLJLBCNNHJHR-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.02
Rot. Bonds7

About 1-N-ethyl-1-N-(2-fluorophenyl)-4-methoxybutane-1,2-diamine

1-N-ethyl-1-N-(2-fluorophenyl)-4-methoxybutane-1,2-diamine (PubChem CID 62478003) has the molecular formula C13H21FN2O and a molecular weight of 240.32 g/mol. Its IUPAC name is 1-N-ethyl-1-N-(2-fluorophenyl)-4-methoxybutane-1,2-diamine.

Molecular Properties

Compound Name1-N-ethyl-1-N-(2-fluorophenyl)-4-methoxybutane-1,2-diamine
PubChem CID62478003
Molecular FormulaC13H21FN2O
Molecular Weight240.32 g/mol
Exact Mass240.16
IUPAC Name1-N-ethyl-1-N-(2-fluorophenyl)-4-methoxybutane-1,2-diamine
SMILESCCN(CC(N)CCOC)c1ccccc1F
InChIInChI=1S/C13H21FN2O/c1-3-16(10-11(15)8-9-17-2)13-7-5-4-6-12(13)14/h4-7,11H,3,8-10,15H2,1-2H3
InChIKeyXAFLJLBCNNHJHR-UHFFFAOYSA-N
XLogP2.02
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-1-N-(2-fluorophenyl)-4-methoxybutane-1,2-diamine?
The IUPAC name of 1-N-ethyl-1-N-(2-fluorophenyl)-4-methoxybutane-1,2-diamine (CID 62478003) is 1-N-ethyl-1-N-(2-fluorophenyl)-4-methoxybutane-1,2-diamine.
What is the SMILES notation for 1-N-ethyl-1-N-(2-fluorophenyl)-4-methoxybutane-1,2-diamine?
The canonical SMILES for 1-N-ethyl-1-N-(2-fluorophenyl)-4-methoxybutane-1,2-diamine is CCN(CC(N)CCOC)c1ccccc1F.
What is the InChIKey of 1-N-ethyl-1-N-(2-fluorophenyl)-4-methoxybutane-1,2-diamine?
The InChIKey is XAFLJLBCNNHJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O/c1-3-16(10-11(15)8-9-17-2)13-7-5-4-6-12(13)14/h4-7,11H,3,8-10,15H2,1-2H3.
What are the key properties of 1-N-ethyl-1-N-(2-fluorophenyl)-4-methoxybutane-1,2-diamine?
1-N-ethyl-1-N-(2-fluorophenyl)-4-methoxybutane-1,2-diamine has a molecular weight of 240.32 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-1-N-(2-fluorophenyl)-4-methoxybutane-1,2-diamine is sourced from PubChem (CID 62478003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).