1-butyl-2-[3-(4-methylphenoxy)propyl]guanidine

C15H25N3O — CID 111088299

IUPAC1-butyl-2-[3-(4-methylphenoxy)propyl]guanidine
SMILESCCCCN/C(N)=N/CCCOc1ccc(C)cc1
InChIInChI=1S/C15H25N3O/c1-3-4-10-17-15(16)18-11-5-12-19-14-8-6-13(2)7-9-14/h6-9H,3-5,10-12H2,1-2H3,(H3,16,17,18)
InChIKeyRQIQZZOOCUNBDT-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.47
Rot. Bonds8

About 1-butyl-2-[3-(4-methylphenoxy)propyl]guanidine

1-butyl-2-[3-(4-methylphenoxy)propyl]guanidine (PubChem CID 111088299) has the molecular formula C15H25N3O and a molecular weight of 263.38 g/mol. Its IUPAC name is 1-butyl-2-[3-(4-methylphenoxy)propyl]guanidine.

Molecular Properties

Compound Name1-butyl-2-[3-(4-methylphenoxy)propyl]guanidine
PubChem CID111088299
Molecular FormulaC15H25N3O
Molecular Weight263.38 g/mol
Exact Mass263.20
IUPAC Name1-butyl-2-[3-(4-methylphenoxy)propyl]guanidine
SMILESCCCCN/C(N)=N/CCCOc1ccc(C)cc1
InChIInChI=1S/C15H25N3O/c1-3-4-10-17-15(16)18-11-5-12-19-14-8-6-13(2)7-9-14/h6-9H,3-5,10-12H2,1-2H3,(H3,16,17,18)
InChIKeyRQIQZZOOCUNBDT-UHFFFAOYSA-N
XLogP2.47
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.47
H-Bond Donors ≤ 52
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

2-(3-ethoxypropyl)-1-[2-(4-methylphenoxy)ethyl]guanidine
CID 111026847
2-(3-butoxypropyl)-1-butylguanidine
CID 111025789
2-(3-methylbutyl)-1-[2-(4-methylphenoxy)ethyl]guanidine
CID 111026821
1,2-bis(3-butoxypropyl)guanidine
CID 23104027
1-butyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine;hydroiodide
CID 111099383
2-(3-ethoxypropyl)-1-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111036221
1-[2-(4-chlorophenoxy)ethyl]-2-(3-ethoxypropyl)guanidine
CID 111032330
1-butyl-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111149459
2-(3-ethoxypropyl)-1-[2-(3-methylphenoxy)ethyl]guanidine
CID 111031992
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 111088338
1-ethyl-3-(2-methoxyethyl)-2-[3-(4-methylphenoxy)propyl]guanidine
CID 110940236
1-[2-(4-methylphenoxy)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111026860

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[3-(4-methylphenoxy)propyl]guanidine?
The IUPAC name of 1-butyl-2-[3-(4-methylphenoxy)propyl]guanidine (CID 111088299) is 1-butyl-2-[3-(4-methylphenoxy)propyl]guanidine.
What is the SMILES notation for 1-butyl-2-[3-(4-methylphenoxy)propyl]guanidine?
The canonical SMILES for 1-butyl-2-[3-(4-methylphenoxy)propyl]guanidine is CCCCN/C(N)=N/CCCOc1ccc(C)cc1.
What is the InChIKey of 1-butyl-2-[3-(4-methylphenoxy)propyl]guanidine?
The InChIKey is RQIQZZOOCUNBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O/c1-3-4-10-17-15(16)18-11-5-12-19-14-8-6-13(2)7-9-14/h6-9H,3-5,10-12H2,1-2H3,(H3,16,17,18).
What are the key properties of 1-butyl-2-[3-(4-methylphenoxy)propyl]guanidine?
1-butyl-2-[3-(4-methylphenoxy)propyl]guanidine has a molecular weight of 263.38 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[3-(4-methylphenoxy)propyl]guanidine is sourced from PubChem (CID 111088299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).