1-butyl-3-[2-[butyl(methyl)amino]ethyl]-2-methylguanidine

C13H30N4 — CID 111781324

IUPAC1-butyl-3-[2-[butyl(methyl)amino]ethyl]-2-methylguanidine
SMILESCCCCN/C(=N\C)NCCN(C)CCCC
InChIInChI=1S/C13H30N4/c1-5-7-9-15-13(14-3)16-10-12-17(4)11-8-6-2/h5-12H2,1-4H3,(H2,14,15,16)
InChIKeySTKSPDHTCHADBZ-UHFFFAOYSA-N
MW242.41 g/mol
LogP1.68
Rot. Bonds9

About 1-butyl-3-[2-[butyl(methyl)amino]ethyl]-2-methylguanidine

1-butyl-3-[2-[butyl(methyl)amino]ethyl]-2-methylguanidine (PubChem CID 111781324) has the molecular formula C13H30N4 and a molecular weight of 242.41 g/mol. Its IUPAC name is 1-butyl-3-[2-[butyl(methyl)amino]ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-butyl-3-[2-[butyl(methyl)amino]ethyl]-2-methylguanidine
PubChem CID111781324
Molecular FormulaC13H30N4
Molecular Weight242.41 g/mol
Exact Mass242.25
IUPAC Name1-butyl-3-[2-[butyl(methyl)amino]ethyl]-2-methylguanidine
SMILESCCCCN/C(=N\C)NCCN(C)CCCC
InChIInChI=1S/C13H30N4/c1-5-7-9-15-13(14-3)16-10-12-17(4)11-8-6-2/h5-12H2,1-4H3,(H2,14,15,16)
InChIKeySTKSPDHTCHADBZ-UHFFFAOYSA-N
XLogP1.68
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 51.68
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-[ethyl(methyl)amino]ethyl]-2-methylguanidine
CID 111151966
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-pentylguanidine
CID 111652298
1-butyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 111835244
1-[2-[butyl(methyl)amino]ethyl]-3-cyclopentyl-2-methylguanidine
CID 111779651
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-butyl-2-methylguanidine
CID 111152364
1-[2-[butyl(methyl)amino]ethyl]-3-[(4-chlorophenyl)methyl]-2-methylguanidine
CID 111780665
1-[2-[butyl(methyl)amino]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111783177
1-[2-[butyl(methyl)amino]ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111783409
1-(3-butoxypropyl)-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine
CID 111238765
1-hexyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine
CID 111161319
2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-pentylguanidine;hydroiodide
CID 111834770
1-[2-[butyl(methyl)amino]ethyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine
CID 111781588

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-[butyl(methyl)amino]ethyl]-2-methylguanidine?
The IUPAC name of 1-butyl-3-[2-[butyl(methyl)amino]ethyl]-2-methylguanidine (CID 111781324) is 1-butyl-3-[2-[butyl(methyl)amino]ethyl]-2-methylguanidine.
What is the SMILES notation for 1-butyl-3-[2-[butyl(methyl)amino]ethyl]-2-methylguanidine?
The canonical SMILES for 1-butyl-3-[2-[butyl(methyl)amino]ethyl]-2-methylguanidine is CCCCN/C(=N\C)NCCN(C)CCCC.
What is the InChIKey of 1-butyl-3-[2-[butyl(methyl)amino]ethyl]-2-methylguanidine?
The InChIKey is STKSPDHTCHADBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N4/c1-5-7-9-15-13(14-3)16-10-12-17(4)11-8-6-2/h5-12H2,1-4H3,(H2,14,15,16).
What are the key properties of 1-butyl-3-[2-[butyl(methyl)amino]ethyl]-2-methylguanidine?
1-butyl-3-[2-[butyl(methyl)amino]ethyl]-2-methylguanidine has a molecular weight of 242.41 g/mol, XLogP of 1.68, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-[butyl(methyl)amino]ethyl]-2-methylguanidine is sourced from PubChem (CID 111781324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).