3-amino-2-butyl-1-methyl-1-pentan-3-ylguanidine

C11H26N4 — CID 104884016

IUPAC3-amino-2-butyl-1-methyl-1-pentan-3-ylguanidine
SMILESCCCC/N=C(\NN)N(C)C(CC)CC
InChIInChI=1S/C11H26N4/c1-5-8-9-13-11(14-12)15(4)10(6-2)7-3/h10H,5-9,12H2,1-4H3,(H,13,14)
InChIKeyXKLITAPMSHYHFE-UHFFFAOYSA-N
MW214.36 g/mol
LogP1.73
Rot. Bonds6

About 3-amino-2-butyl-1-methyl-1-pentan-3-ylguanidine

3-amino-2-butyl-1-methyl-1-pentan-3-ylguanidine (PubChem CID 104884016) has the molecular formula C11H26N4 and a molecular weight of 214.36 g/mol. Its IUPAC name is 3-amino-2-butyl-1-methyl-1-pentan-3-ylguanidine.

Molecular Properties

Compound Name3-amino-2-butyl-1-methyl-1-pentan-3-ylguanidine
PubChem CID104884016
Molecular FormulaC11H26N4
Molecular Weight214.36 g/mol
Exact Mass214.22
IUPAC Name3-amino-2-butyl-1-methyl-1-pentan-3-ylguanidine
SMILESCCCC/N=C(\NN)N(C)C(CC)CC
InChIInChI=1S/C11H26N4/c1-5-8-9-13-11(14-12)15(4)10(6-2)7-3/h10H,5-9,12H2,1-4H3,(H,13,14)
InChIKeyXKLITAPMSHYHFE-UHFFFAOYSA-N
XLogP1.73
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.36
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-butyl-1-methyl-1-pentan-3-ylguanidine?
The IUPAC name of 3-amino-2-butyl-1-methyl-1-pentan-3-ylguanidine (CID 104884016) is 3-amino-2-butyl-1-methyl-1-pentan-3-ylguanidine.
What is the SMILES notation for 3-amino-2-butyl-1-methyl-1-pentan-3-ylguanidine?
The canonical SMILES for 3-amino-2-butyl-1-methyl-1-pentan-3-ylguanidine is CCCC/N=C(\NN)N(C)C(CC)CC.
What is the InChIKey of 3-amino-2-butyl-1-methyl-1-pentan-3-ylguanidine?
The InChIKey is XKLITAPMSHYHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H26N4/c1-5-8-9-13-11(14-12)15(4)10(6-2)7-3/h10H,5-9,12H2,1-4H3,(H,13,14).
What are the key properties of 3-amino-2-butyl-1-methyl-1-pentan-3-ylguanidine?
3-amino-2-butyl-1-methyl-1-pentan-3-ylguanidine has a molecular weight of 214.36 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-butyl-1-methyl-1-pentan-3-ylguanidine is sourced from PubChem (CID 104884016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).