4-ethoxy-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-fluorobenzene-1,2-diamine

C15H24FN3O — CID 63594101

IUPAC4-ethoxy-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-fluorobenzene-1,2-diamine
SMILESCCOc1cc(NCC2CCCN2CC)c(N)cc1F
InChIInChI=1S/C15H24FN3O/c1-3-19-7-5-6-11(19)10-18-14-9-15(20-4-2)12(16)8-13(14)17/h8-9,11,18H,3-7,10,17H2,1-2H3
InChIKeyRUCQWPVKKTYANH-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.70
Rot. Bonds6

About 4-ethoxy-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-fluorobenzene-1,2-diamine

4-ethoxy-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-fluorobenzene-1,2-diamine (PubChem CID 63594101) has the molecular formula C15H24FN3O and a molecular weight of 281.38 g/mol. Its IUPAC name is 4-ethoxy-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name4-ethoxy-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-fluorobenzene-1,2-diamine
PubChem CID63594101
Molecular FormulaC15H24FN3O
Molecular Weight281.38 g/mol
Exact Mass281.19
IUPAC Name4-ethoxy-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-fluorobenzene-1,2-diamine
SMILESCCOc1cc(NCC2CCCN2CC)c(N)cc1F
InChIInChI=1S/C15H24FN3O/c1-3-19-7-5-6-11(19)10-18-14-9-15(20-4-2)12(16)8-13(14)17/h8-9,11,18H,3-7,10,17H2,1-2H3
InChIKeyRUCQWPVKKTYANH-UHFFFAOYSA-N
XLogP2.70
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-fluorobenzene-1,2-diamine?
The IUPAC name of 4-ethoxy-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-fluorobenzene-1,2-diamine (CID 63594101) is 4-ethoxy-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-fluorobenzene-1,2-diamine.
What is the SMILES notation for 4-ethoxy-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-fluorobenzene-1,2-diamine?
The canonical SMILES for 4-ethoxy-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-fluorobenzene-1,2-diamine is CCOc1cc(NCC2CCCN2CC)c(N)cc1F.
What is the InChIKey of 4-ethoxy-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-fluorobenzene-1,2-diamine?
The InChIKey is RUCQWPVKKTYANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FN3O/c1-3-19-7-5-6-11(19)10-18-14-9-15(20-4-2)12(16)8-13(14)17/h8-9,11,18H,3-7,10,17H2,1-2H3.
What are the key properties of 4-ethoxy-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-fluorobenzene-1,2-diamine?
4-ethoxy-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-fluorobenzene-1,2-diamine has a molecular weight of 281.38 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-fluorobenzene-1,2-diamine is sourced from PubChem (CID 63594101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).