2-benzyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine

C14H22N4 — CID 130158112

IUPAC2-benzyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine
SMILESCN1CCC(CN/C(N)=N/Cc2ccccc2)C1
InChIInChI=1S/C14H22N4/c1-18-8-7-13(11-18)10-17-14(15)16-9-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H3,15,16,17)
InChIKeyMKEYFOXALFJSHX-UHFFFAOYSA-N
MW246.36 g/mol
LogP1.04
Rot. Bonds4

About 2-benzyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine

2-benzyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine (PubChem CID 130158112) has the molecular formula C14H22N4 and a molecular weight of 246.36 g/mol. Its IUPAC name is 2-benzyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-benzyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine
PubChem CID130158112
Molecular FormulaC14H22N4
Molecular Weight246.36 g/mol
Exact Mass246.18
IUPAC Name2-benzyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine
SMILESCN1CCC(CN/C(N)=N/Cc2ccccc2)C1
InChIInChI=1S/C14H22N4/c1-18-8-7-13(11-18)10-17-14(15)16-9-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H3,15,16,17)
InChIKeyMKEYFOXALFJSHX-UHFFFAOYSA-N
XLogP1.04
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 51.04
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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Related Compounds

2-benzyl-1,1-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111065393
1-[(1-methylpyrrolidin-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599011
2-[(4-methylphenyl)methyl]-1-[(1-methylpyrrolidin-3-yl)methyl]-3-phenylguanidine;hydroiodide
CID 111065363
2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111802064
3-benzyl-N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide
CID 111724653
2-benzyl-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110952451
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111877243
1-(cyclobutylmethyl)-2-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 111047621
2-[2-(1-methylpiperidin-4-yl)ethyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111085392
N-[(1-methylpyrrolidin-3-yl)methyl]-3-phenylpropan-1-amine
CID 60856584
2-benzyl-1-(thian-2-ylmethyl)guanidine
CID 130166828
1-(cyclobutylmethyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine
CID 111816816

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
The IUPAC name of 2-benzyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine (CID 130158112) is 2-benzyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine.
What is the SMILES notation for 2-benzyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
The canonical SMILES for 2-benzyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine is CN1CCC(CN/C(N)=N/Cc2ccccc2)C1.
What is the InChIKey of 2-benzyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
The InChIKey is MKEYFOXALFJSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4/c1-18-8-7-13(11-18)10-17-14(15)16-9-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H3,15,16,17).
What are the key properties of 2-benzyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
2-benzyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine has a molecular weight of 246.36 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine is sourced from PubChem (CID 130158112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).