1-[(1-ethylpyrrolidin-3-yl)methyl]-2-(2-methylpropyl)guanidine

C12H26N4 — CID 62363083

IUPAC1-[(1-ethylpyrrolidin-3-yl)methyl]-2-(2-methylpropyl)guanidine
SMILESCCN1CCC(CN/C(N)=N/CC(C)C)C1
InChIInChI=1S/C12H26N4/c1-4-16-6-5-11(9-16)8-15-12(13)14-7-10(2)3/h10-11H,4-9H2,1-3H3,(H3,13,14,15)
InChIKeyKCTYDXBPBBOODC-UHFFFAOYSA-N
MW226.37 g/mol
LogP0.89
Rot. Bonds5

About 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-(2-methylpropyl)guanidine

1-[(1-ethylpyrrolidin-3-yl)methyl]-2-(2-methylpropyl)guanidine (PubChem CID 62363083) has the molecular formula C12H26N4 and a molecular weight of 226.37 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-3-yl)methyl]-2-(2-methylpropyl)guanidine
PubChem CID62363083
Molecular FormulaC12H26N4
Molecular Weight226.37 g/mol
Exact Mass226.22
IUPAC Name1-[(1-ethylpyrrolidin-3-yl)methyl]-2-(2-methylpropyl)guanidine
SMILESCCN1CCC(CN/C(N)=N/CC(C)C)C1
InChIInChI=1S/C12H26N4/c1-4-16-6-5-11(9-16)8-15-12(13)14-7-10(2)3/h10-11H,4-9H2,1-3H3,(H3,13,14,15)
InChIKeyKCTYDXBPBBOODC-UHFFFAOYSA-N
XLogP0.89
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.37
LogP ≤ 50.89
H-Bond Donors ≤ 52
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 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-(2-methylpropyl)guanidine?
The IUPAC name of 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-(2-methylpropyl)guanidine (CID 62363083) is 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-(2-methylpropyl)guanidine?
The canonical SMILES for 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-(2-methylpropyl)guanidine is CCN1CCC(CN/C(N)=N/CC(C)C)C1.
What is the InChIKey of 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-(2-methylpropyl)guanidine?
The InChIKey is KCTYDXBPBBOODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4/c1-4-16-6-5-11(9-16)8-15-12(13)14-7-10(2)3/h10-11H,4-9H2,1-3H3,(H3,13,14,15).
What are the key properties of 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-(2-methylpropyl)guanidine?
1-[(1-ethylpyrrolidin-3-yl)methyl]-2-(2-methylpropyl)guanidine has a molecular weight of 226.37 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-(2-methylpropyl)guanidine is sourced from PubChem (CID 62363083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).