1,1-dibutylguanidine

C9H21N3 — CID 9496

IUPAC1,1-dibutylguanidine
SMILES[H]/N=C(\N)N(CCCC)CCCC
InChIInChI=1S/C9H21N3/c1-3-5-7-12(9(10)11)8-6-4-2/h3-8H2,1-2H3,(H3,10,11)
InChIKeyQZFUJXGLCPJZFN-UHFFFAOYSA-N
MW171.29 g/mol
LogP1.78
Rot. Bonds6

About 1,1-dibutylguanidine

1,1-dibutylguanidine (PubChem CID 9496) has the molecular formula C9H21N3 and a molecular weight of 171.29 g/mol. Its IUPAC name is 1,1-dibutylguanidine.

Molecular Properties

Compound Name1,1-dibutylguanidine
PubChem CID9496
Molecular FormulaC9H21N3
Molecular Weight171.29 g/mol
Exact Mass171.17
IUPAC Name1,1-dibutylguanidine
SMILES[H]/N=C(\N)N(CCCC)CCCC
InChIInChI=1S/C9H21N3/c1-3-5-7-12(9(10)11)8-6-4-2/h3-8H2,1-2H3,(H3,10,11)
InChIKeyQZFUJXGLCPJZFN-UHFFFAOYSA-N
XLogP1.78
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.29
LogP ≤ 51.78
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1,1-dibutylguanidine?
The IUPAC name of 1,1-dibutylguanidine (CID 9496) is 1,1-dibutylguanidine.
What is the SMILES notation for 1,1-dibutylguanidine?
The canonical SMILES for 1,1-dibutylguanidine is [H]/N=C(\N)N(CCCC)CCCC.
What is the InChIKey of 1,1-dibutylguanidine?
The InChIKey is QZFUJXGLCPJZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3/c1-3-5-7-12(9(10)11)8-6-4-2/h3-8H2,1-2H3,(H3,10,11).
What are the key properties of 1,1-dibutylguanidine?
1,1-dibutylguanidine has a molecular weight of 171.29 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibutylguanidine is sourced from PubChem (CID 9496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).