1-amino-3-[2-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine

C13H21FN4 — CID 116511628

IUPAC1-amino-3-[2-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine
SMILESCC(C)C/N=C(\NN)NCCc1ccc(F)cc1
InChIInChI=1S/C13H21FN4/c1-10(2)9-17-13(18-15)16-8-7-11-3-5-12(14)6-4-11/h3-6,10H,7-9,15H2,1-2H3,(H2,16,17,18)
InChIKeyOJHOUTIYXAXEIK-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.43
Rot. Bonds5

About 1-amino-3-[2-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine

1-amino-3-[2-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine (PubChem CID 116511628) has the molecular formula C13H21FN4 and a molecular weight of 252.34 g/mol. Its IUPAC name is 1-amino-3-[2-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-amino-3-[2-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine
PubChem CID116511628
Molecular FormulaC13H21FN4
Molecular Weight252.34 g/mol
Exact Mass252.18
IUPAC Name1-amino-3-[2-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine
SMILESCC(C)C/N=C(\NN)NCCc1ccc(F)cc1
InChIInChI=1S/C13H21FN4/c1-10(2)9-17-13(18-15)16-8-7-11-3-5-12(14)6-4-11/h3-6,10H,7-9,15H2,1-2H3,(H2,16,17,18)
InChIKeyOJHOUTIYXAXEIK-UHFFFAOYSA-N
XLogP1.43
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.43
H-Bond Donors ≤ 53
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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Related Compounds

1-amino-2-(2-methylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 116514314
1-amino-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-(2-methylpropyl)guanidine
CID 114140187
1-amino-3-(3-methylbutyl)-2-(2-methylpropyl)guanidine
CID 104882994
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111123694
1-ethyl-2-(2-methylpropyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 111136184
1-[2-(4-fluorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111228815
1-[2-(3,5-difluorophenyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 110921193
1-amino-3-(3,5-difluorophenyl)-2-(2-methylpropyl)guanidine
CID 116512523
N-[2-(4-fluorophenyl)ethyl]-N'-(3-methylbutyl)oxamide
CID 108531969
(2S)-2-amino-N-[2-(4-fluorophenyl)ethyl]-4-methylpentanamide;hydrochloride
CID 119675788
2-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111135531
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021468

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[2-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine?
The IUPAC name of 1-amino-3-[2-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine (CID 116511628) is 1-amino-3-[2-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-amino-3-[2-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine?
The canonical SMILES for 1-amino-3-[2-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine is CC(C)C/N=C(\NN)NCCc1ccc(F)cc1.
What is the InChIKey of 1-amino-3-[2-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine?
The InChIKey is OJHOUTIYXAXEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN4/c1-10(2)9-17-13(18-15)16-8-7-11-3-5-12(14)6-4-11/h3-6,10H,7-9,15H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-amino-3-[2-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine?
1-amino-3-[2-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine has a molecular weight of 252.34 g/mol, XLogP of 1.43, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[2-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine is sourced from PubChem (CID 116511628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).