3-amino-1-[1-(2-fluorophenyl)ethyl]-1-methyl-2-propan-2-ylguanidine

C13H21FN4 — CID 116514969

IUPAC3-amino-1-[1-(2-fluorophenyl)ethyl]-1-methyl-2-propan-2-ylguanidine
SMILESCC(C)/N=C(\NN)N(C)C(C)c1ccccc1F
InChIInChI=1S/C13H21FN4/c1-9(2)16-13(17-15)18(4)10(3)11-7-5-6-8-12(11)14/h5-10H,15H2,1-4H3,(H,16,17)
InChIKeyPXIDCDWOXYGDQR-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.05
Rot. Bonds3

About 3-amino-1-[1-(2-fluorophenyl)ethyl]-1-methyl-2-propan-2-ylguanidine

3-amino-1-[1-(2-fluorophenyl)ethyl]-1-methyl-2-propan-2-ylguanidine (PubChem CID 116514969) has the molecular formula C13H21FN4 and a molecular weight of 252.34 g/mol. Its IUPAC name is 3-amino-1-[1-(2-fluorophenyl)ethyl]-1-methyl-2-propan-2-ylguanidine.

Molecular Properties

Compound Name3-amino-1-[1-(2-fluorophenyl)ethyl]-1-methyl-2-propan-2-ylguanidine
PubChem CID116514969
Molecular FormulaC13H21FN4
Molecular Weight252.34 g/mol
Exact Mass252.18
IUPAC Name3-amino-1-[1-(2-fluorophenyl)ethyl]-1-methyl-2-propan-2-ylguanidine
SMILESCC(C)/N=C(\NN)N(C)C(C)c1ccccc1F
InChIInChI=1S/C13H21FN4/c1-9(2)16-13(17-15)18(4)10(3)11-7-5-6-8-12(11)14/h5-10H,15H2,1-4H3,(H,16,17)
InChIKeyPXIDCDWOXYGDQR-UHFFFAOYSA-N
XLogP2.05
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 3-amino-1-[1-(2-fluorophenyl)ethyl]-1-methyl-2-propan-2-ylguanidine?
The IUPAC name of 3-amino-1-[1-(2-fluorophenyl)ethyl]-1-methyl-2-propan-2-ylguanidine (CID 116514969) is 3-amino-1-[1-(2-fluorophenyl)ethyl]-1-methyl-2-propan-2-ylguanidine.
What is the SMILES notation for 3-amino-1-[1-(2-fluorophenyl)ethyl]-1-methyl-2-propan-2-ylguanidine?
The canonical SMILES for 3-amino-1-[1-(2-fluorophenyl)ethyl]-1-methyl-2-propan-2-ylguanidine is CC(C)/N=C(\NN)N(C)C(C)c1ccccc1F.
What is the InChIKey of 3-amino-1-[1-(2-fluorophenyl)ethyl]-1-methyl-2-propan-2-ylguanidine?
The InChIKey is PXIDCDWOXYGDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN4/c1-9(2)16-13(17-15)18(4)10(3)11-7-5-6-8-12(11)14/h5-10H,15H2,1-4H3,(H,16,17).
What are the key properties of 3-amino-1-[1-(2-fluorophenyl)ethyl]-1-methyl-2-propan-2-ylguanidine?
3-amino-1-[1-(2-fluorophenyl)ethyl]-1-methyl-2-propan-2-ylguanidine has a molecular weight of 252.34 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[1-(2-fluorophenyl)ethyl]-1-methyl-2-propan-2-ylguanidine is sourced from PubChem (CID 116514969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).