1-amino-3-[2-(4-fluoro-2-methylphenyl)ethyl]-2-propylguanidine

C13H21FN4 — CID 116515869

IUPAC1-amino-3-[2-(4-fluoro-2-methylphenyl)ethyl]-2-propylguanidine
SMILESCCC/N=C(\NN)NCCc1ccc(F)cc1C
InChIInChI=1S/C13H21FN4/c1-3-7-16-13(18-15)17-8-6-11-4-5-12(14)9-10(11)2/h4-5,9H,3,6-8,15H2,1-2H3,(H2,16,17,18)
InChIKeyHVZFIXZGCFAVGO-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.50
Rot. Bonds5

About 1-amino-3-[2-(4-fluoro-2-methylphenyl)ethyl]-2-propylguanidine

1-amino-3-[2-(4-fluoro-2-methylphenyl)ethyl]-2-propylguanidine (PubChem CID 116515869) has the molecular formula C13H21FN4 and a molecular weight of 252.34 g/mol. Its IUPAC name is 1-amino-3-[2-(4-fluoro-2-methylphenyl)ethyl]-2-propylguanidine.

Molecular Properties

Compound Name1-amino-3-[2-(4-fluoro-2-methylphenyl)ethyl]-2-propylguanidine
PubChem CID116515869
Molecular FormulaC13H21FN4
Molecular Weight252.34 g/mol
Exact Mass252.18
IUPAC Name1-amino-3-[2-(4-fluoro-2-methylphenyl)ethyl]-2-propylguanidine
SMILESCCC/N=C(\NN)NCCc1ccc(F)cc1C
InChIInChI=1S/C13H21FN4/c1-3-7-16-13(18-15)17-8-6-11-4-5-12(14)9-10(11)2/h4-5,9H,3,6-8,15H2,1-2H3,(H2,16,17,18)
InChIKeyHVZFIXZGCFAVGO-UHFFFAOYSA-N
XLogP1.50
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 ≤ 51.50
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-butyl-3-[2-(4-fluoro-2-methylphenyl)ethyl]guanidine
CID 116515867
2-(4-fluoro-2-methylphenyl)ethylhydrazine
CID 105220815
1-amino-2-[2-(4-fluoro-2-methylphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine
CID 116515866
1-[2-(4-fluoro-2-methylphenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 110058415
(2S)-2-amino-N-[2-(4-fluoro-2-methylphenyl)ethyl]hexanamide
CID 103831842
1-amino-3-(2-fluoroethyl)-2-propylguanidine
CID 130505160
4-fluoro-N-[2-(4-fluoro-2-methylphenyl)ethyl]-2-methylbenzamide
CID 115745663
2-[[[2-(4-fluoro-2-methylphenyl)ethylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110044963
1-amino-2-butyl-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 106262764
1-amino-3-(3,4-dimethylphenyl)-2-propylguanidine
CID 116512604
1-amino-3-[2-(1-methylpyrazol-3-yl)ethyl]-2-propylguanidine
CID 106106955
1-amino-3-[2-(dimethylamino)ethyl]-2-propylguanidine
CID 104882857

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[2-(4-fluoro-2-methylphenyl)ethyl]-2-propylguanidine?
The IUPAC name of 1-amino-3-[2-(4-fluoro-2-methylphenyl)ethyl]-2-propylguanidine (CID 116515869) is 1-amino-3-[2-(4-fluoro-2-methylphenyl)ethyl]-2-propylguanidine.
What is the SMILES notation for 1-amino-3-[2-(4-fluoro-2-methylphenyl)ethyl]-2-propylguanidine?
The canonical SMILES for 1-amino-3-[2-(4-fluoro-2-methylphenyl)ethyl]-2-propylguanidine is CCC/N=C(\NN)NCCc1ccc(F)cc1C.
What is the InChIKey of 1-amino-3-[2-(4-fluoro-2-methylphenyl)ethyl]-2-propylguanidine?
The InChIKey is HVZFIXZGCFAVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN4/c1-3-7-16-13(18-15)17-8-6-11-4-5-12(14)9-10(11)2/h4-5,9H,3,6-8,15H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-amino-3-[2-(4-fluoro-2-methylphenyl)ethyl]-2-propylguanidine?
1-amino-3-[2-(4-fluoro-2-methylphenyl)ethyl]-2-propylguanidine has a molecular weight of 252.34 g/mol, XLogP of 1.50, 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-fluoro-2-methylphenyl)ethyl]-2-propylguanidine is sourced from PubChem (CID 116515869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).