3-amino-2-methyl-1-(2-methylpropyl)-1-propan-2-ylguanidine

C9H22N4 — CID 104882153

IUPAC3-amino-2-methyl-1-(2-methylpropyl)-1-propan-2-ylguanidine
SMILESC/N=C(\NN)N(CC(C)C)C(C)C
InChIInChI=1S/C9H22N4/c1-7(2)6-13(8(3)4)9(11-5)12-10/h7-8H,6,10H2,1-5H3,(H,11,12)
InChIKeyVMCFUZZNIMBWKJ-UHFFFAOYSA-N
MW186.30 g/mol
LogP0.80
Rot. Bonds3

About 3-amino-2-methyl-1-(2-methylpropyl)-1-propan-2-ylguanidine

3-amino-2-methyl-1-(2-methylpropyl)-1-propan-2-ylguanidine (PubChem CID 104882153) has the molecular formula C9H22N4 and a molecular weight of 186.30 g/mol. Its IUPAC name is 3-amino-2-methyl-1-(2-methylpropyl)-1-propan-2-ylguanidine.

Molecular Properties

Compound Name3-amino-2-methyl-1-(2-methylpropyl)-1-propan-2-ylguanidine
PubChem CID104882153
Molecular FormulaC9H22N4
Molecular Weight186.30 g/mol
Exact Mass186.18
IUPAC Name3-amino-2-methyl-1-(2-methylpropyl)-1-propan-2-ylguanidine
SMILESC/N=C(\NN)N(CC(C)C)C(C)C
InChIInChI=1S/C9H22N4/c1-7(2)6-13(8(3)4)9(11-5)12-10/h7-8H,6,10H2,1-5H3,(H,11,12)
InChIKeyVMCFUZZNIMBWKJ-UHFFFAOYSA-N
XLogP0.80
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.30
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-1-(2-methylpropyl)-1-propan-2-ylguanidine?
The IUPAC name of 3-amino-2-methyl-1-(2-methylpropyl)-1-propan-2-ylguanidine (CID 104882153) is 3-amino-2-methyl-1-(2-methylpropyl)-1-propan-2-ylguanidine.
What is the SMILES notation for 3-amino-2-methyl-1-(2-methylpropyl)-1-propan-2-ylguanidine?
The canonical SMILES for 3-amino-2-methyl-1-(2-methylpropyl)-1-propan-2-ylguanidine is C/N=C(\NN)N(CC(C)C)C(C)C.
What is the InChIKey of 3-amino-2-methyl-1-(2-methylpropyl)-1-propan-2-ylguanidine?
The InChIKey is VMCFUZZNIMBWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N4/c1-7(2)6-13(8(3)4)9(11-5)12-10/h7-8H,6,10H2,1-5H3,(H,11,12).
What are the key properties of 3-amino-2-methyl-1-(2-methylpropyl)-1-propan-2-ylguanidine?
3-amino-2-methyl-1-(2-methylpropyl)-1-propan-2-ylguanidine has a molecular weight of 186.30 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-1-(2-methylpropyl)-1-propan-2-ylguanidine is sourced from PubChem (CID 104882153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).