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

C15H17ClN4 — CID 116514725

IUPAC3-amino-1-[(4-chlorophenyl)methyl]-1-methyl-2-phenylguanidine
SMILESCN(Cc1ccc(Cl)cc1)/C(=N/c1ccccc1)NN
InChIInChI=1S/C15H17ClN4/c1-20(11-12-7-9-13(16)10-8-12)15(19-17)18-14-5-3-2-4-6-14/h2-10H,11,17H2,1H3,(H,18,19)
InChIKeyHXMODNJSWBJTQB-UHFFFAOYSA-N
MW288.78 g/mol
LogP2.92
Rot. Bonds3

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

3-amino-1-[(4-chlorophenyl)methyl]-1-methyl-2-phenylguanidine (PubChem CID 116514725) has the molecular formula C15H17ClN4 and a molecular weight of 288.78 g/mol. Its IUPAC name is 3-amino-1-[(4-chlorophenyl)methyl]-1-methyl-2-phenylguanidine.

Molecular Properties

Compound Name3-amino-1-[(4-chlorophenyl)methyl]-1-methyl-2-phenylguanidine
PubChem CID116514725
Molecular FormulaC15H17ClN4
Molecular Weight288.78 g/mol
Exact Mass288.11
IUPAC Name3-amino-1-[(4-chlorophenyl)methyl]-1-methyl-2-phenylguanidine
SMILESCN(Cc1ccc(Cl)cc1)/C(=N/c1ccccc1)NN
InChIInChI=1S/C15H17ClN4/c1-20(11-12-7-9-13(16)10-8-12)15(19-17)18-14-5-3-2-4-6-14/h2-10H,11,17H2,1H3,(H,18,19)
InChIKeyHXMODNJSWBJTQB-UHFFFAOYSA-N
XLogP2.92
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 52.92
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-[(4-chlorophenyl)methyl]-1-methyl-2-phenylguanidine?
The IUPAC name of 3-amino-1-[(4-chlorophenyl)methyl]-1-methyl-2-phenylguanidine (CID 116514725) is 3-amino-1-[(4-chlorophenyl)methyl]-1-methyl-2-phenylguanidine.
What is the SMILES notation for 3-amino-1-[(4-chlorophenyl)methyl]-1-methyl-2-phenylguanidine?
The canonical SMILES for 3-amino-1-[(4-chlorophenyl)methyl]-1-methyl-2-phenylguanidine is CN(Cc1ccc(Cl)cc1)/C(=N/c1ccccc1)NN.
What is the InChIKey of 3-amino-1-[(4-chlorophenyl)methyl]-1-methyl-2-phenylguanidine?
The InChIKey is HXMODNJSWBJTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4/c1-20(11-12-7-9-13(16)10-8-12)15(19-17)18-14-5-3-2-4-6-14/h2-10H,11,17H2,1H3,(H,18,19).
What are the key properties of 3-amino-1-[(4-chlorophenyl)methyl]-1-methyl-2-phenylguanidine?
3-amino-1-[(4-chlorophenyl)methyl]-1-methyl-2-phenylguanidine has a molecular weight of 288.78 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(4-chlorophenyl)methyl]-1-methyl-2-phenylguanidine is sourced from PubChem (CID 116514725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).