1-amino-3-(4-bromo-5-fluoro-2-methylphenyl)-2-cyclopentylguanidine

C13H18BrFN4 — CID 116516504

IUPAC1-amino-3-(4-bromo-5-fluoro-2-methylphenyl)-2-cyclopentylguanidine
SMILESCc1cc(Br)c(F)cc1N/C(=N/C1CCCC1)NN
InChIInChI=1S/C13H18BrFN4/c1-8-6-10(14)11(15)7-12(8)18-13(19-16)17-9-4-2-3-5-9/h6-7,9H,2-5,16H2,1H3,(H2,17,18,19)
InChIKeyIYBYUZRMFSVRHI-UHFFFAOYSA-N
MW329.22 g/mol
LogP3.07
Rot. Bonds2

About 1-amino-3-(4-bromo-5-fluoro-2-methylphenyl)-2-cyclopentylguanidine

1-amino-3-(4-bromo-5-fluoro-2-methylphenyl)-2-cyclopentylguanidine (PubChem CID 116516504) has the molecular formula C13H18BrFN4 and a molecular weight of 329.22 g/mol. Its IUPAC name is 1-amino-3-(4-bromo-5-fluoro-2-methylphenyl)-2-cyclopentylguanidine.

Molecular Properties

Compound Name1-amino-3-(4-bromo-5-fluoro-2-methylphenyl)-2-cyclopentylguanidine
PubChem CID116516504
Molecular FormulaC13H18BrFN4
Molecular Weight329.22 g/mol
Exact Mass328.07
IUPAC Name1-amino-3-(4-bromo-5-fluoro-2-methylphenyl)-2-cyclopentylguanidine
SMILESCc1cc(Br)c(F)cc1N/C(=N/C1CCCC1)NN
InChIInChI=1S/C13H18BrFN4/c1-8-6-10(14)11(15)7-12(8)18-13(19-16)17-9-4-2-3-5-9/h6-7,9H,2-5,16H2,1H3,(H2,17,18,19)
InChIKeyIYBYUZRMFSVRHI-UHFFFAOYSA-N
XLogP3.07
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 53.07
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-cyclohexyl-3-(2,5-difluoro-4-methylphenyl)guanidine
CID 103587960
1-amino-2-cyclohexyl-3-(4-fluoro-2-methylphenyl)guanidine
CID 116512508
1-amino-2-cyclopentyl-3-[2-methyl-5-(trifluoromethyl)phenyl]guanidine
CID 116515674
1-amino-3-(5-bromo-2-methylphenyl)-2-cyclopropylguanidine
CID 116513464
1-amino-2-cyclohexyl-3-(4-fluoro-3-methylphenyl)guanidine
CID 116511110
1-amino-3-(5-chloro-2-fluorophenyl)-2-cyclohexylguanidine
CID 116513196
1-amino-2-cyclopentyl-3-(2,5-dichloro-4-methylphenyl)guanidine
CID 116516391
1-amino-3-(2-bromo-5-iodophenyl)-2-cyclopentylguanidine
CID 114261798
1-amino-2-cyclopentyl-3-(4-fluoro-2-methoxyphenyl)guanidine
CID 116514289
1-amino-2-cyclohexyl-3-(2-methoxy-5-methylphenyl)guanidine
CID 116512151
1-amino-3-[4-bromo-3-(trifluoromethyl)phenyl]-2-cyclopentylguanidine
CID 116515518
1-amino-2-cyclopentyl-3-(4-methylphenyl)guanidine
CID 116512584

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(4-bromo-5-fluoro-2-methylphenyl)-2-cyclopentylguanidine?
The IUPAC name of 1-amino-3-(4-bromo-5-fluoro-2-methylphenyl)-2-cyclopentylguanidine (CID 116516504) is 1-amino-3-(4-bromo-5-fluoro-2-methylphenyl)-2-cyclopentylguanidine.
What is the SMILES notation for 1-amino-3-(4-bromo-5-fluoro-2-methylphenyl)-2-cyclopentylguanidine?
The canonical SMILES for 1-amino-3-(4-bromo-5-fluoro-2-methylphenyl)-2-cyclopentylguanidine is Cc1cc(Br)c(F)cc1N/C(=N/C1CCCC1)NN.
What is the InChIKey of 1-amino-3-(4-bromo-5-fluoro-2-methylphenyl)-2-cyclopentylguanidine?
The InChIKey is IYBYUZRMFSVRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN4/c1-8-6-10(14)11(15)7-12(8)18-13(19-16)17-9-4-2-3-5-9/h6-7,9H,2-5,16H2,1H3,(H2,17,18,19).
What are the key properties of 1-amino-3-(4-bromo-5-fluoro-2-methylphenyl)-2-cyclopentylguanidine?
1-amino-3-(4-bromo-5-fluoro-2-methylphenyl)-2-cyclopentylguanidine has a molecular weight of 329.22 g/mol, XLogP of 3.07, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(4-bromo-5-fluoro-2-methylphenyl)-2-cyclopentylguanidine is sourced from PubChem (CID 116516504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).