2-(2-methylpropyl)-1-(3-pyrrolidin-1-ylpropyl)guanidine

C12H26N4 — CID 62991553

IUPAC2-(2-methylpropyl)-1-(3-pyrrolidin-1-ylpropyl)guanidine
SMILESCC(C)C/N=C(\N)NCCCN1CCCC1
InChIInChI=1S/C12H26N4/c1-11(2)10-15-12(13)14-6-5-9-16-7-3-4-8-16/h11H,3-10H2,1-2H3,(H3,13,14,15)
InChIKeyBLFDNZXUJPYFFE-UHFFFAOYSA-N
MW226.37 g/mol
LogP1.03
Rot. Bonds6

About 2-(2-methylpropyl)-1-(3-pyrrolidin-1-ylpropyl)guanidine

2-(2-methylpropyl)-1-(3-pyrrolidin-1-ylpropyl)guanidine (PubChem CID 62991553) has the molecular formula C12H26N4 and a molecular weight of 226.37 g/mol. Its IUPAC name is 2-(2-methylpropyl)-1-(3-pyrrolidin-1-ylpropyl)guanidine.

Molecular Properties

Compound Name2-(2-methylpropyl)-1-(3-pyrrolidin-1-ylpropyl)guanidine
PubChem CID62991553
Molecular FormulaC12H26N4
Molecular Weight226.37 g/mol
Exact Mass226.22
IUPAC Name2-(2-methylpropyl)-1-(3-pyrrolidin-1-ylpropyl)guanidine
SMILESCC(C)C/N=C(\N)NCCCN1CCCC1
InChIInChI=1S/C12H26N4/c1-11(2)10-15-12(13)14-6-5-9-16-7-3-4-8-16/h11H,3-10H2,1-2H3,(H3,13,14,15)
InChIKeyBLFDNZXUJPYFFE-UHFFFAOYSA-N
XLogP1.03
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.37
LogP ≤ 51.03
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-1-(3-pyrrolidin-1-ylpropyl)guanidine?
The IUPAC name of 2-(2-methylpropyl)-1-(3-pyrrolidin-1-ylpropyl)guanidine (CID 62991553) is 2-(2-methylpropyl)-1-(3-pyrrolidin-1-ylpropyl)guanidine.
What is the SMILES notation for 2-(2-methylpropyl)-1-(3-pyrrolidin-1-ylpropyl)guanidine?
The canonical SMILES for 2-(2-methylpropyl)-1-(3-pyrrolidin-1-ylpropyl)guanidine is CC(C)C/N=C(\N)NCCCN1CCCC1.
What is the InChIKey of 2-(2-methylpropyl)-1-(3-pyrrolidin-1-ylpropyl)guanidine?
The InChIKey is BLFDNZXUJPYFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4/c1-11(2)10-15-12(13)14-6-5-9-16-7-3-4-8-16/h11H,3-10H2,1-2H3,(H3,13,14,15).
What are the key properties of 2-(2-methylpropyl)-1-(3-pyrrolidin-1-ylpropyl)guanidine?
2-(2-methylpropyl)-1-(3-pyrrolidin-1-ylpropyl)guanidine has a molecular weight of 226.37 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-1-(3-pyrrolidin-1-ylpropyl)guanidine is sourced from PubChem (CID 62991553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).