1-amino-2-[(4-methylphenyl)methyl]-3-phenylguanidine

C15H18N4 — CID 116512555

IUPAC1-amino-2-[(4-methylphenyl)methyl]-3-phenylguanidine
SMILESCc1ccc(C/N=C(\NN)Nc2ccccc2)cc1
InChIInChI=1S/C15H18N4/c1-12-7-9-13(10-8-12)11-17-15(19-16)18-14-5-3-2-4-6-14/h2-10H,11,16H2,1H3,(H2,17,18,19)
InChIKeyKYHVNHHOMSAJHX-UHFFFAOYSA-N
MW254.34 g/mol
LogP2.43
Rot. Bonds3

About 1-amino-2-[(4-methylphenyl)methyl]-3-phenylguanidine

1-amino-2-[(4-methylphenyl)methyl]-3-phenylguanidine (PubChem CID 116512555) has the molecular formula C15H18N4 and a molecular weight of 254.34 g/mol. Its IUPAC name is 1-amino-2-[(4-methylphenyl)methyl]-3-phenylguanidine.

Molecular Properties

Compound Name1-amino-2-[(4-methylphenyl)methyl]-3-phenylguanidine
PubChem CID116512555
Molecular FormulaC15H18N4
Molecular Weight254.34 g/mol
Exact Mass254.15
IUPAC Name1-amino-2-[(4-methylphenyl)methyl]-3-phenylguanidine
SMILESCc1ccc(C/N=C(\NN)Nc2ccccc2)cc1
InChIInChI=1S/C15H18N4/c1-12-7-9-13(10-8-12)11-17-15(19-16)18-14-5-3-2-4-6-14/h2-10H,11,16H2,1H3,(H2,17,18,19)
InChIKeyKYHVNHHOMSAJHX-UHFFFAOYSA-N
XLogP2.43
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 52.43
H-Bond Donors ≤ 53
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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Related Compounds

1-cyclohexyl-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 3710493
2-[(4-methylphenyl)methyl]-1-phenyl-3-(2-sulfamoylethyl)guanidine
CID 111046617
1-[[2-(hydroxymethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide
CID 111077332
1-amino-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 116512550
1-amino-3-phenyl-2-propylguanidine
CID 116511382
2-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]-N-propylacetamide
CID 111032184
1-[2-(ethylsulfonylamino)ethyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 111062609
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide
CID 111092895
2-[(4-methylphenyl)methyl]-1-(2-oxo-2-piperidin-1-ylethyl)-3-phenylguanidine;hydroiodide
CID 111058335
3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]-N-propylpropanamide
CID 111077915
1-[2-(ethylsulfonylamino)ethyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide
CID 111062608
1-amino-2-[(5-methylpyrazin-2-yl)methyl]-3-phenylguanidine
CID 116511182

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[(4-methylphenyl)methyl]-3-phenylguanidine?
The IUPAC name of 1-amino-2-[(4-methylphenyl)methyl]-3-phenylguanidine (CID 116512555) is 1-amino-2-[(4-methylphenyl)methyl]-3-phenylguanidine.
What is the SMILES notation for 1-amino-2-[(4-methylphenyl)methyl]-3-phenylguanidine?
The canonical SMILES for 1-amino-2-[(4-methylphenyl)methyl]-3-phenylguanidine is Cc1ccc(C/N=C(\NN)Nc2ccccc2)cc1.
What is the InChIKey of 1-amino-2-[(4-methylphenyl)methyl]-3-phenylguanidine?
The InChIKey is KYHVNHHOMSAJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4/c1-12-7-9-13(10-8-12)11-17-15(19-16)18-14-5-3-2-4-6-14/h2-10H,11,16H2,1H3,(H2,17,18,19).
What are the key properties of 1-amino-2-[(4-methylphenyl)methyl]-3-phenylguanidine?
1-amino-2-[(4-methylphenyl)methyl]-3-phenylguanidine has a molecular weight of 254.34 g/mol, XLogP of 2.43, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[(4-methylphenyl)methyl]-3-phenylguanidine is sourced from PubChem (CID 116512555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).