2-[2-(2-chlorophenoxy)propyl]-1-(cyclobutylmethyl)guanidine

C15H22ClN3O — CID 111821490

IUPAC2-[2-(2-chlorophenoxy)propyl]-1-(cyclobutylmethyl)guanidine
SMILESCC(C/N=C(\N)NCC1CCC1)Oc1ccccc1Cl
InChIInChI=1S/C15H22ClN3O/c1-11(20-14-8-3-2-7-13(14)16)9-18-15(17)19-10-12-5-4-6-12/h2-3,7-8,11-12H,4-6,9-10H2,1H3,(H3,17,18,19)
InChIKeyBXPPUJMOBRRKKS-UHFFFAOYSA-N
MW295.81 g/mol
LogP2.81
Rot. Bonds6

About 2-[2-(2-chlorophenoxy)propyl]-1-(cyclobutylmethyl)guanidine

2-[2-(2-chlorophenoxy)propyl]-1-(cyclobutylmethyl)guanidine (PubChem CID 111821490) has the molecular formula C15H22ClN3O and a molecular weight of 295.81 g/mol. Its IUPAC name is 2-[2-(2-chlorophenoxy)propyl]-1-(cyclobutylmethyl)guanidine.

Molecular Properties

Compound Name2-[2-(2-chlorophenoxy)propyl]-1-(cyclobutylmethyl)guanidine
PubChem CID111821490
Molecular FormulaC15H22ClN3O
Molecular Weight295.81 g/mol
Exact Mass295.15
IUPAC Name2-[2-(2-chlorophenoxy)propyl]-1-(cyclobutylmethyl)guanidine
SMILESCC(C/N=C(\N)NCC1CCC1)Oc1ccccc1Cl
InChIInChI=1S/C15H22ClN3O/c1-11(20-14-8-3-2-7-13(14)16)9-18-15(17)19-10-12-5-4-6-12/h2-3,7-8,11-12H,4-6,9-10H2,1H3,(H3,17,18,19)
InChIKeyBXPPUJMOBRRKKS-UHFFFAOYSA-N
XLogP2.81
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2-chlorophenoxy)butyl]-1-(cyclobutylmethyl)guanidine
CID 111752836
2-[2-(4-chlorophenoxy)propyl]-1-(cyclobutylmethyl)guanidine;hydroiodide
CID 111820455
2-[2-(2-chlorophenoxy)propyl]-1-(cyclopropylmethyl)-3-ethylguanidine
CID 111521823
2-[2-(2-chlorophenoxy)propyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111821493
1-tert-butyl-2-[2-(2-chlorophenoxy)propyl]guanidine
CID 111821492
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(cyclobutylmethyl)guanidine;hydroiodide
CID 111801107
1-(cyclobutylmethyl)-2-(3-methyl-2-phenylbutyl)guanidine
CID 111069108
2-[2-(2-chlorophenoxy)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111821479
1-(cyclobutylmethyl)-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111029013
1-(cyclobutylmethyl)-2-[2-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111056450
1-(cyclobutylmethyl)-2-(2-methyl-3-phenylmethoxypropyl)guanidine
CID 111081895
1-(cyclobutylmethyl)-2-(2-hydroxy-3-phenylpropyl)guanidine
CID 111099830

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenoxy)propyl]-1-(cyclobutylmethyl)guanidine?
The IUPAC name of 2-[2-(2-chlorophenoxy)propyl]-1-(cyclobutylmethyl)guanidine (CID 111821490) is 2-[2-(2-chlorophenoxy)propyl]-1-(cyclobutylmethyl)guanidine.
What is the SMILES notation for 2-[2-(2-chlorophenoxy)propyl]-1-(cyclobutylmethyl)guanidine?
The canonical SMILES for 2-[2-(2-chlorophenoxy)propyl]-1-(cyclobutylmethyl)guanidine is CC(C/N=C(\N)NCC1CCC1)Oc1ccccc1Cl.
What is the InChIKey of 2-[2-(2-chlorophenoxy)propyl]-1-(cyclobutylmethyl)guanidine?
The InChIKey is BXPPUJMOBRRKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O/c1-11(20-14-8-3-2-7-13(14)16)9-18-15(17)19-10-12-5-4-6-12/h2-3,7-8,11-12H,4-6,9-10H2,1H3,(H3,17,18,19).
What are the key properties of 2-[2-(2-chlorophenoxy)propyl]-1-(cyclobutylmethyl)guanidine?
2-[2-(2-chlorophenoxy)propyl]-1-(cyclobutylmethyl)guanidine has a molecular weight of 295.81 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenoxy)propyl]-1-(cyclobutylmethyl)guanidine is sourced from PubChem (CID 111821490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).