4-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-3-fluorobenzenecarboximidamide

C15H22FN3O — CID 61434120

IUPAC4-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN(CC)CC2CCCO2)c(F)c1
InChIInChI=1S/C15H22FN3O/c1-2-19(10-13-4-3-7-20-13)9-12-6-5-11(15(17)18)8-14(12)16/h5-6,8,13H,2-4,7,9-10H2,1H3,(H3,17,18)
InChIKeyCOOMGEZZICCWNS-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.11
Rot. Bonds6

About 4-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-3-fluorobenzenecarboximidamide

4-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-3-fluorobenzenecarboximidamide (PubChem CID 61434120) has the molecular formula C15H22FN3O and a molecular weight of 279.36 g/mol. Its IUPAC name is 4-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-3-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name4-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-3-fluorobenzenecarboximidamide
PubChem CID61434120
Molecular FormulaC15H22FN3O
Molecular Weight279.36 g/mol
Exact Mass279.17
IUPAC Name4-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN(CC)CC2CCCO2)c(F)c1
InChIInChI=1S/C15H22FN3O/c1-2-19(10-13-4-3-7-20-13)9-12-6-5-11(15(17)18)8-14(12)16/h5-6,8,13H,2-4,7,9-10H2,1H3,(H3,17,18)
InChIKeyCOOMGEZZICCWNS-UHFFFAOYSA-N
XLogP2.11
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-3-fluorobenzenecarboximidamide?
The IUPAC name of 4-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-3-fluorobenzenecarboximidamide (CID 61434120) is 4-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-3-fluorobenzenecarboximidamide.
What is the SMILES notation for 4-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-3-fluorobenzenecarboximidamide?
The canonical SMILES for 4-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-3-fluorobenzenecarboximidamide is [H]/N=C(\N)c1ccc(CN(CC)CC2CCCO2)c(F)c1.
What is the InChIKey of 4-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-3-fluorobenzenecarboximidamide?
The InChIKey is COOMGEZZICCWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O/c1-2-19(10-13-4-3-7-20-13)9-12-6-5-11(15(17)18)8-14(12)16/h5-6,8,13H,2-4,7,9-10H2,1H3,(H3,17,18).
What are the key properties of 4-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-3-fluorobenzenecarboximidamide?
4-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-3-fluorobenzenecarboximidamide has a molecular weight of 279.36 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-3-fluorobenzenecarboximidamide is sourced from PubChem (CID 61434120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).