1-butyl-3-ethyl-1-methyl-2-(3-methylbutyl)guanidine

C13H29N3 — CID 111160280

IUPAC1-butyl-3-ethyl-1-methyl-2-(3-methylbutyl)guanidine
SMILESCCCCN(C)/C(=N\CCC(C)C)NCC
InChIInChI=1S/C13H29N3/c1-6-8-11-16(5)13(14-7-2)15-10-9-12(3)4/h12H,6-11H2,1-5H3,(H,14,15)
InChIKeyJVUATEIKEOMJQL-UHFFFAOYSA-N
MW227.40 g/mol
LogP2.73
Rot. Bonds7

About 1-butyl-3-ethyl-1-methyl-2-(3-methylbutyl)guanidine

1-butyl-3-ethyl-1-methyl-2-(3-methylbutyl)guanidine (PubChem CID 111160280) has the molecular formula C13H29N3 and a molecular weight of 227.40 g/mol. Its IUPAC name is 1-butyl-3-ethyl-1-methyl-2-(3-methylbutyl)guanidine.

Molecular Properties

Compound Name1-butyl-3-ethyl-1-methyl-2-(3-methylbutyl)guanidine
PubChem CID111160280
Molecular FormulaC13H29N3
Molecular Weight227.40 g/mol
Exact Mass227.24
IUPAC Name1-butyl-3-ethyl-1-methyl-2-(3-methylbutyl)guanidine
SMILESCCCCN(C)/C(=N\CCC(C)C)NCC
InChIInChI=1S/C13H29N3/c1-6-8-11-16(5)13(14-7-2)15-10-9-12(3)4/h12H,6-11H2,1-5H3,(H,14,15)
InChIKeyJVUATEIKEOMJQL-UHFFFAOYSA-N
XLogP2.73
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.40
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

1-butyl-3-ethyl-1-methyl-2-[2-(2-methylpropoxy)ethyl]guanidine
CID 111158843
1-butyl-3-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-1-methylguanidine;hydroiodide
CID 111158906
1-butyl-3-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-1-methylguanidine
CID 111159221
1-butyl-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine
CID 111158413
methyl 3-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 111158696
1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 111548332
1-butyl-3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111159773
1-butyl-3-ethyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111160214
1-butyl-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methylguanidine;hydroiodide
CID 111158316
1-butyl-3-ethyl-1-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 75364838
1-butyl-3-ethyl-1-methyl-2-(2-phenoxyethyl)guanidine
CID 111159005
1-butyl-3-ethyl-1-methyl-2-(2-thiophen-2-ylethyl)guanidine
CID 111159672

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-1-methyl-2-(3-methylbutyl)guanidine?
The IUPAC name of 1-butyl-3-ethyl-1-methyl-2-(3-methylbutyl)guanidine (CID 111160280) is 1-butyl-3-ethyl-1-methyl-2-(3-methylbutyl)guanidine.
What is the SMILES notation for 1-butyl-3-ethyl-1-methyl-2-(3-methylbutyl)guanidine?
The canonical SMILES for 1-butyl-3-ethyl-1-methyl-2-(3-methylbutyl)guanidine is CCCCN(C)/C(=N\CCC(C)C)NCC.
What is the InChIKey of 1-butyl-3-ethyl-1-methyl-2-(3-methylbutyl)guanidine?
The InChIKey is JVUATEIKEOMJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3/c1-6-8-11-16(5)13(14-7-2)15-10-9-12(3)4/h12H,6-11H2,1-5H3,(H,14,15).
What are the key properties of 1-butyl-3-ethyl-1-methyl-2-(3-methylbutyl)guanidine?
1-butyl-3-ethyl-1-methyl-2-(3-methylbutyl)guanidine has a molecular weight of 227.40 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-1-methyl-2-(3-methylbutyl)guanidine is sourced from PubChem (CID 111160280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).