1-butyl-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine

C13H29N3O — CID 111159173

IUPAC1-butyl-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine
SMILESCCCCN(C)/C(=N/C)NCCOCC(C)C
InChIInChI=1S/C13H29N3O/c1-6-7-9-16(5)13(14-4)15-8-10-17-11-12(2)3/h12H,6-11H2,1-5H3,(H,14,15)
InChIKeyHIHFRALVFMQXTE-UHFFFAOYSA-N
MW243.39 g/mol
LogP1.97
Rot. Bonds8

About 1-butyl-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine

1-butyl-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine (PubChem CID 111159173) has the molecular formula C13H29N3O and a molecular weight of 243.39 g/mol. Its IUPAC name is 1-butyl-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-butyl-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine
PubChem CID111159173
Molecular FormulaC13H29N3O
Molecular Weight243.39 g/mol
Exact Mass243.23
IUPAC Name1-butyl-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine
SMILESCCCCN(C)/C(=N/C)NCCOCC(C)C
InChIInChI=1S/C13H29N3O/c1-6-7-9-16(5)13(14-4)15-8-10-17-11-12(2)3/h12H,6-11H2,1-5H3,(H,14,15)
InChIKeyHIHFRALVFMQXTE-UHFFFAOYSA-N
XLogP1.97
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 51.97
H-Bond Donors ≤ 51
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-ethyl-1-methyl-2-[2-(2-methylpropoxy)ethyl]guanidine
CID 111158843
1,1,2-trimethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 84584169
1-butyl-3-(5-methoxypentyl)-1,2-dimethylguanidine;hydroiodide
CID 111159574
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 111307596
1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422188
3-(2-ethoxyethyl)-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109499097
1-butyl-1,2-dimethyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111160314
2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]-N-(2-methoxyethyl)acetamide
CID 111160046
1-butyl-3-[2-(4-methoxyphenoxy)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111158390
1-butyl-1,2-dimethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111158096
2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-propylguanidine;hydroiodide
CID 111227714
N-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]cyclopropanecarboxamide
CID 111159219

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine?
The IUPAC name of 1-butyl-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine (CID 111159173) is 1-butyl-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine.
What is the SMILES notation for 1-butyl-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine?
The canonical SMILES for 1-butyl-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine is CCCCN(C)/C(=N/C)NCCOCC(C)C.
What is the InChIKey of 1-butyl-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine?
The InChIKey is HIHFRALVFMQXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O/c1-6-7-9-16(5)13(14-4)15-8-10-17-11-12(2)3/h12H,6-11H2,1-5H3,(H,14,15).
What are the key properties of 1-butyl-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine?
1-butyl-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine has a molecular weight of 243.39 g/mol, XLogP of 1.97, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine is sourced from PubChem (CID 111159173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).