1-(4-aminobutyl)-2-[(4-fluorophenyl)methyl]guanidine

C12H19FN4 — CID 10084760

IUPAC1-(4-aminobutyl)-2-[(4-fluorophenyl)methyl]guanidine
SMILESNCCCCN/C(N)=N/Cc1ccc(F)cc1
InChIInChI=1S/C12H19FN4/c13-11-5-3-10(4-6-11)9-17-12(15)16-8-2-1-7-14/h3-6H,1-2,7-9,14H2,(H3,15,16,17)
InChIKeyZBFIDJNNYIFQMT-UHFFFAOYSA-N
MW238.31 g/mol
LogP0.97
Rot. Bonds6

About 1-(4-aminobutyl)-2-[(4-fluorophenyl)methyl]guanidine

1-(4-aminobutyl)-2-[(4-fluorophenyl)methyl]guanidine (PubChem CID 10084760) has the molecular formula C12H19FN4 and a molecular weight of 238.31 g/mol. Its IUPAC name is 1-(4-aminobutyl)-2-[(4-fluorophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(4-aminobutyl)-2-[(4-fluorophenyl)methyl]guanidine
PubChem CID10084760
Molecular FormulaC12H19FN4
Molecular Weight238.31 g/mol
Exact Mass238.16
IUPAC Name1-(4-aminobutyl)-2-[(4-fluorophenyl)methyl]guanidine
SMILESNCCCCN/C(N)=N/Cc1ccc(F)cc1
InChIInChI=1S/C12H19FN4/c13-11-5-3-10(4-6-11)9-17-12(15)16-8-2-1-7-14/h3-6H,1-2,7-9,14H2,(H3,15,16,17)
InChIKeyZBFIDJNNYIFQMT-UHFFFAOYSA-N
XLogP0.97
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Bethanidine
CID 2368
2H-Azepin-7-amine, 3,4,5,6-tetrahydro-N-(phenylmethyl)-
CID 81501
1-(Guanidino)-17-(N1-(benzyl)guanidino)-9-azaheptadecane tris(trifluoroacetate)
CID 44221519
4-(Benzylamino)-6-(ethylamino)-1,3,5-triazine-2-thiol
CID 976819
4-(Benzylamino)-6-(dimethylamino)-1,3,5-triazine-2-thiol
CID 976872
1,2-Dibenzylguanidine
CID 33142
N-[3-(Pyrrolidin-1-yl)propyl]-N'-{[4-(trifluoromethyl)phenyl]methyl}guanidine
CID 9799197
2-[(4-Iodophenyl)methyl]-1-(3-pyrrolidin-1-ylpropyl)guanidine
CID 9802367
2-Benzyl-1-(3-pyrrolidin-1-ylpropyl)guanidine
CID 9882679
1H-Imidazol-2-amine, 4,5-dihydro-4-phenyl-
CID 11298130
2-(3-fluorophenyl)-4,5-dihydro-1H-Imidazole
CID 21819953
1-(Diaminomethylidene)-2-[(3-fluorophenyl)methyl]guanidine
CID 83032501

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminobutyl)-2-[(4-fluorophenyl)methyl]guanidine?
The IUPAC name of 1-(4-aminobutyl)-2-[(4-fluorophenyl)methyl]guanidine (CID 10084760) is 1-(4-aminobutyl)-2-[(4-fluorophenyl)methyl]guanidine.
What is the SMILES notation for 1-(4-aminobutyl)-2-[(4-fluorophenyl)methyl]guanidine?
The canonical SMILES for 1-(4-aminobutyl)-2-[(4-fluorophenyl)methyl]guanidine is NCCCCN/C(N)=N/Cc1ccc(F)cc1.
What is the InChIKey of 1-(4-aminobutyl)-2-[(4-fluorophenyl)methyl]guanidine?
The InChIKey is ZBFIDJNNYIFQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN4/c13-11-5-3-10(4-6-11)9-17-12(15)16-8-2-1-7-14/h3-6H,1-2,7-9,14H2,(H3,15,16,17).
What are the key properties of 1-(4-aminobutyl)-2-[(4-fluorophenyl)methyl]guanidine?
1-(4-aminobutyl)-2-[(4-fluorophenyl)methyl]guanidine has a molecular weight of 238.31 g/mol, XLogP of 0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminobutyl)-2-[(4-fluorophenyl)methyl]guanidine is sourced from PubChem (CID 10084760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).