3-amino-1-methyl-1-[(2-methylcyclopropyl)methyl]-2-phenylguanidine

C13H20N4 — CID 116515340

IUPAC3-amino-1-methyl-1-[(2-methylcyclopropyl)methyl]-2-phenylguanidine
SMILESCC1CC1CN(C)/C(=N/c1ccccc1)NN
InChIInChI=1S/C13H20N4/c1-10-8-11(10)9-17(2)13(16-14)15-12-6-4-3-5-7-12/h3-7,10-11H,8-9,14H2,1-2H3,(H,15,16)
InChIKeyPCQAROGSLLBIKU-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.73
Rot. Bonds3

About 3-amino-1-methyl-1-[(2-methylcyclopropyl)methyl]-2-phenylguanidine

3-amino-1-methyl-1-[(2-methylcyclopropyl)methyl]-2-phenylguanidine (PubChem CID 116515340) has the molecular formula C13H20N4 and a molecular weight of 232.33 g/mol. Its IUPAC name is 3-amino-1-methyl-1-[(2-methylcyclopropyl)methyl]-2-phenylguanidine.

Molecular Properties

Compound Name3-amino-1-methyl-1-[(2-methylcyclopropyl)methyl]-2-phenylguanidine
PubChem CID116515340
Molecular FormulaC13H20N4
Molecular Weight232.33 g/mol
Exact Mass232.17
IUPAC Name3-amino-1-methyl-1-[(2-methylcyclopropyl)methyl]-2-phenylguanidine
SMILESCC1CC1CN(C)/C(=N/c1ccccc1)NN
InChIInChI=1S/C13H20N4/c1-10-8-11(10)9-17(2)13(16-14)15-12-6-4-3-5-7-12/h3-7,10-11H,8-9,14H2,1-2H3,(H,15,16)
InChIKeyPCQAROGSLLBIKU-UHFFFAOYSA-N
XLogP1.73
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.73
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-1-methyl-1-[(2-methylcyclopropyl)methyl]-2-phenylguanidine?
The IUPAC name of 3-amino-1-methyl-1-[(2-methylcyclopropyl)methyl]-2-phenylguanidine (CID 116515340) is 3-amino-1-methyl-1-[(2-methylcyclopropyl)methyl]-2-phenylguanidine.
What is the SMILES notation for 3-amino-1-methyl-1-[(2-methylcyclopropyl)methyl]-2-phenylguanidine?
The canonical SMILES for 3-amino-1-methyl-1-[(2-methylcyclopropyl)methyl]-2-phenylguanidine is CC1CC1CN(C)/C(=N/c1ccccc1)NN.
What is the InChIKey of 3-amino-1-methyl-1-[(2-methylcyclopropyl)methyl]-2-phenylguanidine?
The InChIKey is PCQAROGSLLBIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4/c1-10-8-11(10)9-17(2)13(16-14)15-12-6-4-3-5-7-12/h3-7,10-11H,8-9,14H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-1-methyl-1-[(2-methylcyclopropyl)methyl]-2-phenylguanidine?
3-amino-1-methyl-1-[(2-methylcyclopropyl)methyl]-2-phenylguanidine has a molecular weight of 232.33 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-methyl-1-[(2-methylcyclopropyl)methyl]-2-phenylguanidine is sourced from PubChem (CID 116515340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).