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

C13H21FN4 — CID 116515009

IUPAC1-amino-3-[1-(4-fluorophenyl)propan-2-yl]-2-propylguanidine
SMILESCCC/N=C(\NN)NC(C)Cc1ccc(F)cc1
InChIInChI=1S/C13H21FN4/c1-3-8-16-13(18-15)17-10(2)9-11-4-6-12(14)7-5-11/h4-7,10H,3,8-9,15H2,1-2H3,(H2,16,17,18)
InChIKeyGTVOWLZJXWLPEH-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.58
Rot. Bonds5

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

1-amino-3-[1-(4-fluorophenyl)propan-2-yl]-2-propylguanidine (PubChem CID 116515009) has the molecular formula C13H21FN4 and a molecular weight of 252.34 g/mol. Its IUPAC name is 1-amino-3-[1-(4-fluorophenyl)propan-2-yl]-2-propylguanidine.

Molecular Properties

Compound Name1-amino-3-[1-(4-fluorophenyl)propan-2-yl]-2-propylguanidine
PubChem CID116515009
Molecular FormulaC13H21FN4
Molecular Weight252.34 g/mol
Exact Mass252.18
IUPAC Name1-amino-3-[1-(4-fluorophenyl)propan-2-yl]-2-propylguanidine
SMILESCCC/N=C(\NN)NC(C)Cc1ccc(F)cc1
InChIInChI=1S/C13H21FN4/c1-3-8-16-13(18-15)17-10(2)9-11-4-6-12(14)7-5-11/h4-7,10H,3,8-9,15H2,1-2H3,(H2,16,17,18)
InChIKeyGTVOWLZJXWLPEH-UHFFFAOYSA-N
XLogP1.58
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 ≤ 51.58
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-3-(1-phenylpropan-2-yl)-2-propylguanidine
CID 116515035
1-amino-3-[1-(4-fluorophenyl)propan-2-yl]-2-(2-methoxyethyl)guanidine
CID 116515016
(2R)-2-amino-N-[1-(4-fluorophenyl)propan-2-yl]propanamide
CID 78919872
1-amino-3-heptan-2-yl-2-propylguanidine
CID 104885589
(2R)-2-amino-N-[1-(4-fluorophenyl)propan-2-yl]-3-methylbutanamide
CID 79012581
(2S)-2-amino-N-[1-(4-fluorophenyl)propan-2-yl]-3-methylbutanamide
CID 63009308
2-bromo-N-[1-(4-fluorophenyl)propan-2-yl]butanamide
CID 62994798
2-amino-N-[1-(4-fluorophenyl)propan-2-yl]-2-methylpentanamide
CID 63008242
ethane;N-[1-(4-fluorophenyl)propan-2-yl]acetamide
CID 166127802
3-amino-4-[1-(4-fluorophenyl)propan-2-ylamino]-4-oxobutanoic acid
CID 64894788
2-amino-N-[1-(4-fluorophenyl)propan-2-yl]-3,3-dimethylbutanamide
CID 76981965
1-amino-2-(3-ethoxypropyl)-3-[1-(4-fluorophenyl)ethyl]guanidine
CID 116513978

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[1-(4-fluorophenyl)propan-2-yl]-2-propylguanidine?
The IUPAC name of 1-amino-3-[1-(4-fluorophenyl)propan-2-yl]-2-propylguanidine (CID 116515009) is 1-amino-3-[1-(4-fluorophenyl)propan-2-yl]-2-propylguanidine.
What is the SMILES notation for 1-amino-3-[1-(4-fluorophenyl)propan-2-yl]-2-propylguanidine?
The canonical SMILES for 1-amino-3-[1-(4-fluorophenyl)propan-2-yl]-2-propylguanidine is CCC/N=C(\NN)NC(C)Cc1ccc(F)cc1.
What is the InChIKey of 1-amino-3-[1-(4-fluorophenyl)propan-2-yl]-2-propylguanidine?
The InChIKey is GTVOWLZJXWLPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN4/c1-3-8-16-13(18-15)17-10(2)9-11-4-6-12(14)7-5-11/h4-7,10H,3,8-9,15H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-amino-3-[1-(4-fluorophenyl)propan-2-yl]-2-propylguanidine?
1-amino-3-[1-(4-fluorophenyl)propan-2-yl]-2-propylguanidine has a molecular weight of 252.34 g/mol, XLogP of 1.58, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[1-(4-fluorophenyl)propan-2-yl]-2-propylguanidine is sourced from PubChem (CID 116515009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).