1-butyl-2-methylguanidine

C6H15N3 — CID 18952145

IUPAC1-butyl-2-methylguanidine
SMILESCCCCN/C(N)=N/C
InChIInChI=1S/C6H15N3/c1-3-4-5-9-6(7)8-2/h3-5H2,1-2H3,(H3,7,8,9)
InChIKeyPHTYZALEUSUQOJ-UHFFFAOYSA-N
MW129.21 g/mol
LogP0.32
Rot. Bonds3

About 1-butyl-2-methylguanidine

1-butyl-2-methylguanidine (PubChem CID 18952145) has the molecular formula C6H15N3 and a molecular weight of 129.21 g/mol. Its IUPAC name is 1-butyl-2-methylguanidine.

Molecular Properties

Compound Name1-butyl-2-methylguanidine
PubChem CID18952145
Molecular FormulaC6H15N3
Molecular Weight129.21 g/mol
Exact Mass129.13
IUPAC Name1-butyl-2-methylguanidine
SMILESCCCCN/C(N)=N/C
InChIInChI=1S/C6H15N3/c1-3-4-5-9-6(7)8-2/h3-5H2,1-2H3,(H3,7,8,9)
InChIKeyPHTYZALEUSUQOJ-UHFFFAOYSA-N
XLogP0.32
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.21
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-methylguanidine?
The IUPAC name of 1-butyl-2-methylguanidine (CID 18952145) is 1-butyl-2-methylguanidine.
What is the SMILES notation for 1-butyl-2-methylguanidine?
The canonical SMILES for 1-butyl-2-methylguanidine is CCCCN/C(N)=N/C.
What is the InChIKey of 1-butyl-2-methylguanidine?
The InChIKey is PHTYZALEUSUQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N3/c1-3-4-5-9-6(7)8-2/h3-5H2,1-2H3,(H3,7,8,9).
What are the key properties of 1-butyl-2-methylguanidine?
1-butyl-2-methylguanidine has a molecular weight of 129.21 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-methylguanidine is sourced from PubChem (CID 18952145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).