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

C16H27N3O — CID 111502965

IUPAC1-butyl-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine
SMILESCCCCN/C(=N\C)NCC(C)Oc1ccccc1C
InChIInChI=1S/C16H27N3O/c1-5-6-11-18-16(17-4)19-12-14(3)20-15-10-8-7-9-13(15)2/h7-10,14H,5-6,11-12H2,1-4H3,(H2,17,18,19)
InChIKeyGFQZOPRERLJYFO-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.73
Rot. Bonds7

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

1-butyl-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine (PubChem CID 111502965) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-butyl-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine.

Molecular Properties

Compound Name1-butyl-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine
PubChem CID111502965
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1-butyl-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine
SMILESCCCCN/C(=N\C)NCC(C)Oc1ccccc1C
InChIInChI=1S/C16H27N3O/c1-5-6-11-18-16(17-4)19-12-14(3)20-15-10-8-7-9-13(15)2/h7-10,14H,5-6,11-12H2,1-4H3,(H2,17,18,19)
InChIKeyGFQZOPRERLJYFO-UHFFFAOYSA-N
XLogP2.73
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.73
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

1-butyl-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111502959
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-(3-propan-2-yloxypropyl)guanidine
CID 111503165
1-(2-methoxyethyl)-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111491769
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686401
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
CID 111686257
2-methyl-1-pentyl-3-(2-phenoxypropyl)guanidine
CID 111787907
1-butyl-2-methyl-3-[2-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 111787982
tert-butyl N-[2-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111687133
propan-2-yl 3-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111686371
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[2-(2-methylphenoxy)propyl]guanidine
CID 111686690
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111503360
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686245

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine?
The IUPAC name of 1-butyl-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine (CID 111502965) is 1-butyl-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine.
What is the SMILES notation for 1-butyl-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine?
The canonical SMILES for 1-butyl-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine is CCCCN/C(=N\C)NCC(C)Oc1ccccc1C.
What is the InChIKey of 1-butyl-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine?
The InChIKey is GFQZOPRERLJYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-5-6-11-18-16(17-4)19-12-14(3)20-15-10-8-7-9-13(15)2/h7-10,14H,5-6,11-12H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-butyl-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine?
1-butyl-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine has a molecular weight of 277.41 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine is sourced from PubChem (CID 111502965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).