1-(methylamino)-3-(4-methylphenyl)-2-propan-2-ylguanidine

C12H20N4 — CID 134861038

IUPAC1-(methylamino)-3-(4-methylphenyl)-2-propan-2-ylguanidine
SMILESCNN/C(=N\C(C)C)Nc1ccc(C)cc1
InChIInChI=1S/C12H20N4/c1-9(2)14-12(16-13-4)15-11-7-5-10(3)6-8-11/h5-9,13H,1-4H3,(H2,14,15,16)
InChIKeyJTAPLCHNSOCJRQ-UHFFFAOYSA-N
MW220.32 g/mol
LogP1.90
Rot. Bonds3

About 1-(methylamino)-3-(4-methylphenyl)-2-propan-2-ylguanidine

1-(methylamino)-3-(4-methylphenyl)-2-propan-2-ylguanidine (PubChem CID 134861038) has the molecular formula C12H20N4 and a molecular weight of 220.32 g/mol. Its IUPAC name is 1-(methylamino)-3-(4-methylphenyl)-2-propan-2-ylguanidine.

Molecular Properties

Compound Name1-(methylamino)-3-(4-methylphenyl)-2-propan-2-ylguanidine
PubChem CID134861038
Molecular FormulaC12H20N4
Molecular Weight220.32 g/mol
Exact Mass220.17
IUPAC Name1-(methylamino)-3-(4-methylphenyl)-2-propan-2-ylguanidine
SMILESCNN/C(=N\C(C)C)Nc1ccc(C)cc1
InChIInChI=1S/C12H20N4/c1-9(2)14-12(16-13-4)15-11-7-5-10(3)6-8-11/h5-9,13H,1-4H3,(H2,14,15,16)
InChIKeyJTAPLCHNSOCJRQ-UHFFFAOYSA-N
XLogP1.90
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 1-(methylamino)-3-(4-methylphenyl)-2-propan-2-ylguanidine?
The IUPAC name of 1-(methylamino)-3-(4-methylphenyl)-2-propan-2-ylguanidine (CID 134861038) is 1-(methylamino)-3-(4-methylphenyl)-2-propan-2-ylguanidine.
What is the SMILES notation for 1-(methylamino)-3-(4-methylphenyl)-2-propan-2-ylguanidine?
The canonical SMILES for 1-(methylamino)-3-(4-methylphenyl)-2-propan-2-ylguanidine is CNN/C(=N\C(C)C)Nc1ccc(C)cc1.
What is the InChIKey of 1-(methylamino)-3-(4-methylphenyl)-2-propan-2-ylguanidine?
The InChIKey is JTAPLCHNSOCJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4/c1-9(2)14-12(16-13-4)15-11-7-5-10(3)6-8-11/h5-9,13H,1-4H3,(H2,14,15,16).
What are the key properties of 1-(methylamino)-3-(4-methylphenyl)-2-propan-2-ylguanidine?
1-(methylamino)-3-(4-methylphenyl)-2-propan-2-ylguanidine has a molecular weight of 220.32 g/mol, XLogP of 1.90, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-(4-methylphenyl)-2-propan-2-ylguanidine is sourced from PubChem (CID 134861038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).