2-tert-butyl-1-methyl-1-(2-pyrrolidin-1-ylethyl)guanidine

C12H26N4 — CID 63208709

IUPAC2-tert-butyl-1-methyl-1-(2-pyrrolidin-1-ylethyl)guanidine
SMILESCN(CCN1CCCC1)/C(N)=N/C(C)(C)C
InChIInChI=1S/C12H26N4/c1-12(2,3)14-11(13)15(4)9-10-16-7-5-6-8-16/h5-10H2,1-4H3,(H2,13,14)
InChIKeyCFSUJZQKCAWWQF-UHFFFAOYSA-N
MW226.37 g/mol
LogP1.13
Rot. Bonds3

About 2-tert-butyl-1-methyl-1-(2-pyrrolidin-1-ylethyl)guanidine

2-tert-butyl-1-methyl-1-(2-pyrrolidin-1-ylethyl)guanidine (PubChem CID 63208709) has the molecular formula C12H26N4 and a molecular weight of 226.37 g/mol. Its IUPAC name is 2-tert-butyl-1-methyl-1-(2-pyrrolidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name2-tert-butyl-1-methyl-1-(2-pyrrolidin-1-ylethyl)guanidine
PubChem CID63208709
Molecular FormulaC12H26N4
Molecular Weight226.37 g/mol
Exact Mass226.22
IUPAC Name2-tert-butyl-1-methyl-1-(2-pyrrolidin-1-ylethyl)guanidine
SMILESCN(CCN1CCCC1)/C(N)=N/C(C)(C)C
InChIInChI=1S/C12H26N4/c1-12(2,3)14-11(13)15(4)9-10-16-7-5-6-8-16/h5-10H2,1-4H3,(H2,13,14)
InChIKeyCFSUJZQKCAWWQF-UHFFFAOYSA-N
XLogP1.13
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.37
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-tert-butyl-1-methyl-1-(2-pyrrolidin-1-ylethyl)guanidine?
The IUPAC name of 2-tert-butyl-1-methyl-1-(2-pyrrolidin-1-ylethyl)guanidine (CID 63208709) is 2-tert-butyl-1-methyl-1-(2-pyrrolidin-1-ylethyl)guanidine.
What is the SMILES notation for 2-tert-butyl-1-methyl-1-(2-pyrrolidin-1-ylethyl)guanidine?
The canonical SMILES for 2-tert-butyl-1-methyl-1-(2-pyrrolidin-1-ylethyl)guanidine is CN(CCN1CCCC1)/C(N)=N/C(C)(C)C.
What is the InChIKey of 2-tert-butyl-1-methyl-1-(2-pyrrolidin-1-ylethyl)guanidine?
The InChIKey is CFSUJZQKCAWWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4/c1-12(2,3)14-11(13)15(4)9-10-16-7-5-6-8-16/h5-10H2,1-4H3,(H2,13,14).
What are the key properties of 2-tert-butyl-1-methyl-1-(2-pyrrolidin-1-ylethyl)guanidine?
2-tert-butyl-1-methyl-1-(2-pyrrolidin-1-ylethyl)guanidine has a molecular weight of 226.37 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-methyl-1-(2-pyrrolidin-1-ylethyl)guanidine is sourced from PubChem (CID 63208709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).