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

C13H28N4 — CID 111002027

IUPAC2-methyl-1-(3-methylbutan-2-yl)-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
SMILESC/N=C(/NCC1CCN(C)C1)NC(C)C(C)C
InChIInChI=1S/C13H28N4/c1-10(2)11(3)16-13(14-4)15-8-12-6-7-17(5)9-12/h10-12H,6-9H2,1-5H3,(H2,14,15,16)
InChIKeyUCLPUXZFYSGLFW-UHFFFAOYSA-N
MW240.39 g/mol
LogP1.15
Rot. Bonds4

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

2-methyl-1-(3-methylbutan-2-yl)-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine (PubChem CID 111002027) has the molecular formula C13H28N4 and a molecular weight of 240.39 g/mol. Its IUPAC name is 2-methyl-1-(3-methylbutan-2-yl)-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-methylbutan-2-yl)-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
PubChem CID111002027
Molecular FormulaC13H28N4
Molecular Weight240.39 g/mol
Exact Mass240.23
IUPAC Name2-methyl-1-(3-methylbutan-2-yl)-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
SMILESC/N=C(/NCC1CCN(C)C1)NC(C)C(C)C
InChIInChI=1S/C13H28N4/c1-10(2)11(3)16-13(14-4)15-8-12-6-7-17(5)9-12/h10-12H,6-9H2,1-5H3,(H2,14,15,16)
InChIKeyUCLPUXZFYSGLFW-UHFFFAOYSA-N
XLogP1.15
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 51.15
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'}

Analyze 2-methyl-1-(3-methylbutan-2-yl)-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(cyclopropylmethyl)-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111870502
2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-nonylguanidine
CID 111386207
1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 109482868
2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 119116270
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111000869
2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 119150936
2-methyl-1-(7-methyloctyl)-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111204761
1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111001543
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111407009
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine
CID 111173003
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111369917
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111001489

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylbutan-2-yl)-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-(3-methylbutan-2-yl)-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine (CID 111002027) is 2-methyl-1-(3-methylbutan-2-yl)-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(3-methylbutan-2-yl)-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-(3-methylbutan-2-yl)-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine is C/N=C(/NCC1CCN(C)C1)NC(C)C(C)C.
What is the InChIKey of 2-methyl-1-(3-methylbutan-2-yl)-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
The InChIKey is UCLPUXZFYSGLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4/c1-10(2)11(3)16-13(14-4)15-8-12-6-7-17(5)9-12/h10-12H,6-9H2,1-5H3,(H2,14,15,16).
What are the key properties of 2-methyl-1-(3-methylbutan-2-yl)-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
2-methyl-1-(3-methylbutan-2-yl)-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine has a molecular weight of 240.39 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylbutan-2-yl)-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111002027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).