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

C16H24ClN3O — CID 111752836

IUPAC2-[2-(2-chlorophenoxy)butyl]-1-(cyclobutylmethyl)guanidine
SMILESCCC(C/N=C(\N)NCC1CCC1)Oc1ccccc1Cl
InChIInChI=1S/C16H24ClN3O/c1-2-13(21-15-9-4-3-8-14(15)17)11-20-16(18)19-10-12-6-5-7-12/h3-4,8-9,12-13H,2,5-7,10-11H2,1H3,(H3,18,19,20)
InChIKeyYQQSFWUOKLKBRJ-UHFFFAOYSA-N
MW309.84 g/mol
LogP3.20
Rot. Bonds7

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

2-[2-(2-chlorophenoxy)butyl]-1-(cyclobutylmethyl)guanidine (PubChem CID 111752836) has the molecular formula C16H24ClN3O and a molecular weight of 309.84 g/mol. Its IUPAC name is 2-[2-(2-chlorophenoxy)butyl]-1-(cyclobutylmethyl)guanidine.

Molecular Properties

Compound Name2-[2-(2-chlorophenoxy)butyl]-1-(cyclobutylmethyl)guanidine
PubChem CID111752836
Molecular FormulaC16H24ClN3O
Molecular Weight309.84 g/mol
Exact Mass309.16
IUPAC Name2-[2-(2-chlorophenoxy)butyl]-1-(cyclobutylmethyl)guanidine
SMILESCCC(C/N=C(\N)NCC1CCC1)Oc1ccccc1Cl
InChIInChI=1S/C16H24ClN3O/c1-2-13(21-15-9-4-3-8-14(15)17)11-20-16(18)19-10-12-6-5-7-12/h3-4,8-9,12-13H,2,5-7,10-11H2,1H3,(H3,18,19,20)
InChIKeyYQQSFWUOKLKBRJ-UHFFFAOYSA-N
XLogP3.20
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 53.20
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)propyl]-1-(cyclobutylmethyl)guanidine
CID 111821490
2-[2-(2-chlorophenoxy)butyl]-1-cyclopropyl-1-methylguanidine
CID 110031027
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(cyclobutylmethyl)guanidine;hydroiodide
CID 111801107
2-[2-(2-chlorophenoxy)butyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109395907
2-(2-chlorophenoxy)-N-(cyclohexylmethyl)butanamide
CID 133239958
1-(cyclobutylmethyl)-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111029013
1-(cyclobutylmethyl)-2-(3-methyl-2-phenylbutyl)guanidine
CID 111069108
2-[2-(4-chlorophenoxy)propyl]-1-(cyclobutylmethyl)guanidine;hydroiodide
CID 111820455
1-(cyclobutylmethyl)-2-[2-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111056450
2-[2-(2-chlorophenoxy)propyl]-1-(cyclopropylmethyl)-3-ethylguanidine
CID 111521823
1-(cyclobutylmethyl)-2-(2-hydroxy-3-phenylpropyl)guanidine
CID 111099830
2-[2-(2-fluorophenoxy)butyl]-1-propan-2-ylguanidine
CID 111752698

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenoxy)butyl]-1-(cyclobutylmethyl)guanidine?
The IUPAC name of 2-[2-(2-chlorophenoxy)butyl]-1-(cyclobutylmethyl)guanidine (CID 111752836) is 2-[2-(2-chlorophenoxy)butyl]-1-(cyclobutylmethyl)guanidine.
What is the SMILES notation for 2-[2-(2-chlorophenoxy)butyl]-1-(cyclobutylmethyl)guanidine?
The canonical SMILES for 2-[2-(2-chlorophenoxy)butyl]-1-(cyclobutylmethyl)guanidine is CCC(C/N=C(\N)NCC1CCC1)Oc1ccccc1Cl.
What is the InChIKey of 2-[2-(2-chlorophenoxy)butyl]-1-(cyclobutylmethyl)guanidine?
The InChIKey is YQQSFWUOKLKBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O/c1-2-13(21-15-9-4-3-8-14(15)17)11-20-16(18)19-10-12-6-5-7-12/h3-4,8-9,12-13H,2,5-7,10-11H2,1H3,(H3,18,19,20).
What are the key properties of 2-[2-(2-chlorophenoxy)butyl]-1-(cyclobutylmethyl)guanidine?
2-[2-(2-chlorophenoxy)butyl]-1-(cyclobutylmethyl)guanidine has a molecular weight of 309.84 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenoxy)butyl]-1-(cyclobutylmethyl)guanidine is sourced from PubChem (CID 111752836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).