2-[(3-bromo-2-chlorophenyl)methyl]-1-cyclobutylguanidine

C12H15BrClN3 — CID 122099046

IUPAC2-[(3-bromo-2-chlorophenyl)methyl]-1-cyclobutylguanidine
SMILESN/C(=N\Cc1cccc(Br)c1Cl)NC1CCC1
InChIInChI=1S/C12H15BrClN3/c13-10-6-1-3-8(11(10)14)7-16-12(15)17-9-4-2-5-9/h1,3,6,9H,2,4-5,7H2,(H3,15,16,17)
InChIKeyWLPWIYQOEXQQFM-UHFFFAOYSA-N
MW316.63 g/mol
LogP3.06
Rot. Bonds3

About 2-[(3-bromo-2-chlorophenyl)methyl]-1-cyclobutylguanidine

2-[(3-bromo-2-chlorophenyl)methyl]-1-cyclobutylguanidine (PubChem CID 122099046) has the molecular formula C12H15BrClN3 and a molecular weight of 316.63 g/mol. Its IUPAC name is 2-[(3-bromo-2-chlorophenyl)methyl]-1-cyclobutylguanidine.

Molecular Properties

Compound Name2-[(3-bromo-2-chlorophenyl)methyl]-1-cyclobutylguanidine
PubChem CID122099046
Molecular FormulaC12H15BrClN3
Molecular Weight316.63 g/mol
Exact Mass315.01
IUPAC Name2-[(3-bromo-2-chlorophenyl)methyl]-1-cyclobutylguanidine
SMILESN/C(=N\Cc1cccc(Br)c1Cl)NC1CCC1
InChIInChI=1S/C12H15BrClN3/c13-10-6-1-3-8(11(10)14)7-16-12(15)17-9-4-2-5-9/h1,3,6,9H,2,4-5,7H2,(H3,15,16,17)
InChIKeyWLPWIYQOEXQQFM-UHFFFAOYSA-N
XLogP3.06
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.63
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chlorophenyl)methyl]-1-cyclopropylguanidine
CID 62364373
2-[(4-chloro-2-iodophenyl)methyl]-1-cyclobutylguanidine
CID 122095651
2-[(3-bromophenyl)methyl]-1-cyclopentylguanidine
CID 62367888
1-cyclopropyl-2-[(2-methylphenyl)methyl]guanidine
CID 62364183
1-cyclopentyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 119146547
2-[(4-bromo-2,6-difluorophenyl)methyl]-1-cyclobutylguanidine
CID 122095501
1-cyclopropyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110914065
1-cyclohexyl-2-[[2-(difluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111039863
1-cyclopentyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 47086552
2-[3-(2-chlorophenyl)propyl]-1-cyclohexylguanidine
CID 111806872
2-[(4-chloro-2-methoxyphenyl)methyl]-1-cyclohexylguanidine;hydroiodide
CID 111806809
1-cycloheptyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110028847

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2-chlorophenyl)methyl]-1-cyclobutylguanidine?
The IUPAC name of 2-[(3-bromo-2-chlorophenyl)methyl]-1-cyclobutylguanidine (CID 122099046) is 2-[(3-bromo-2-chlorophenyl)methyl]-1-cyclobutylguanidine.
What is the SMILES notation for 2-[(3-bromo-2-chlorophenyl)methyl]-1-cyclobutylguanidine?
The canonical SMILES for 2-[(3-bromo-2-chlorophenyl)methyl]-1-cyclobutylguanidine is N/C(=N\Cc1cccc(Br)c1Cl)NC1CCC1.
What is the InChIKey of 2-[(3-bromo-2-chlorophenyl)methyl]-1-cyclobutylguanidine?
The InChIKey is WLPWIYQOEXQQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClN3/c13-10-6-1-3-8(11(10)14)7-16-12(15)17-9-4-2-5-9/h1,3,6,9H,2,4-5,7H2,(H3,15,16,17).
What are the key properties of 2-[(3-bromo-2-chlorophenyl)methyl]-1-cyclobutylguanidine?
2-[(3-bromo-2-chlorophenyl)methyl]-1-cyclobutylguanidine has a molecular weight of 316.63 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2-chlorophenyl)methyl]-1-cyclobutylguanidine is sourced from PubChem (CID 122099046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).