1-amino-3-[1-(4-fluorophenyl)propan-2-yl]-2-(2-methoxyethyl)guanidine

C13H21FN4O — CID 116515016

IUPAC1-amino-3-[1-(4-fluorophenyl)propan-2-yl]-2-(2-methoxyethyl)guanidine
SMILESCOCC/N=C(\NN)NC(C)Cc1ccc(F)cc1
InChIInChI=1S/C13H21FN4O/c1-10(9-11-3-5-12(14)6-4-11)17-13(18-15)16-7-8-19-2/h3-6,10H,7-9,15H2,1-2H3,(H2,16,17,18)
InChIKeyINTCKYAKCJYDFJ-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.81
Rot. Bonds6

About 1-amino-3-[1-(4-fluorophenyl)propan-2-yl]-2-(2-methoxyethyl)guanidine

1-amino-3-[1-(4-fluorophenyl)propan-2-yl]-2-(2-methoxyethyl)guanidine (PubChem CID 116515016) has the molecular formula C13H21FN4O and a molecular weight of 268.34 g/mol. Its IUPAC name is 1-amino-3-[1-(4-fluorophenyl)propan-2-yl]-2-(2-methoxyethyl)guanidine.

Molecular Properties

Compound Name1-amino-3-[1-(4-fluorophenyl)propan-2-yl]-2-(2-methoxyethyl)guanidine
PubChem CID116515016
Molecular FormulaC13H21FN4O
Molecular Weight268.34 g/mol
Exact Mass268.17
IUPAC Name1-amino-3-[1-(4-fluorophenyl)propan-2-yl]-2-(2-methoxyethyl)guanidine
SMILESCOCC/N=C(\NN)NC(C)Cc1ccc(F)cc1
InChIInChI=1S/C13H21FN4O/c1-10(9-11-3-5-12(14)6-4-11)17-13(18-15)16-7-8-19-2/h3-6,10H,7-9,15H2,1-2H3,(H2,16,17,18)
InChIKeyINTCKYAKCJYDFJ-UHFFFAOYSA-N
XLogP0.81
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[1-(4-fluorophenyl)propan-2-yl]-2-(2-methoxyethyl)guanidine?
The IUPAC name of 1-amino-3-[1-(4-fluorophenyl)propan-2-yl]-2-(2-methoxyethyl)guanidine (CID 116515016) is 1-amino-3-[1-(4-fluorophenyl)propan-2-yl]-2-(2-methoxyethyl)guanidine.
What is the SMILES notation for 1-amino-3-[1-(4-fluorophenyl)propan-2-yl]-2-(2-methoxyethyl)guanidine?
The canonical SMILES for 1-amino-3-[1-(4-fluorophenyl)propan-2-yl]-2-(2-methoxyethyl)guanidine is COCC/N=C(\NN)NC(C)Cc1ccc(F)cc1.
What is the InChIKey of 1-amino-3-[1-(4-fluorophenyl)propan-2-yl]-2-(2-methoxyethyl)guanidine?
The InChIKey is INTCKYAKCJYDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN4O/c1-10(9-11-3-5-12(14)6-4-11)17-13(18-15)16-7-8-19-2/h3-6,10H,7-9,15H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-amino-3-[1-(4-fluorophenyl)propan-2-yl]-2-(2-methoxyethyl)guanidine?
1-amino-3-[1-(4-fluorophenyl)propan-2-yl]-2-(2-methoxyethyl)guanidine has a molecular weight of 268.34 g/mol, XLogP of 0.81, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[1-(4-fluorophenyl)propan-2-yl]-2-(2-methoxyethyl)guanidine is sourced from PubChem (CID 116515016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).