1-amino-3-(3-bromo-4-methoxyphenyl)-2-phenylguanidine

C14H15BrN4O — CID 116515380

IUPAC1-amino-3-(3-bromo-4-methoxyphenyl)-2-phenylguanidine
SMILESCOc1ccc(N/C(=N/c2ccccc2)NN)cc1Br
InChIInChI=1S/C14H15BrN4O/c1-20-13-8-7-11(9-12(13)15)18-14(19-16)17-10-5-3-2-4-6-10/h2-9H,16H2,1H3,(H2,17,18,19)
InChIKeyJZPCKSXUJLNZFR-UHFFFAOYSA-N
MW335.21 g/mol
LogP3.02
Rot. Bonds3

About 1-amino-3-(3-bromo-4-methoxyphenyl)-2-phenylguanidine

1-amino-3-(3-bromo-4-methoxyphenyl)-2-phenylguanidine (PubChem CID 116515380) has the molecular formula C14H15BrN4O and a molecular weight of 335.21 g/mol. Its IUPAC name is 1-amino-3-(3-bromo-4-methoxyphenyl)-2-phenylguanidine.

Molecular Properties

Compound Name1-amino-3-(3-bromo-4-methoxyphenyl)-2-phenylguanidine
PubChem CID116515380
Molecular FormulaC14H15BrN4O
Molecular Weight335.21 g/mol
Exact Mass334.04
IUPAC Name1-amino-3-(3-bromo-4-methoxyphenyl)-2-phenylguanidine
SMILESCOc1ccc(N/C(=N/c2ccccc2)NN)cc1Br
InChIInChI=1S/C14H15BrN4O/c1-20-13-8-7-11(9-12(13)15)18-14(19-16)17-10-5-3-2-4-6-10/h2-9H,16H2,1H3,(H2,17,18,19)
InChIKeyJZPCKSXUJLNZFR-UHFFFAOYSA-N
XLogP3.02
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.21
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-amino-3-(3-bromo-4-methoxyphenyl)-2-cyclopropylguanidine
CID 116515381
1-amino-3-(4-bromo-3-fluorophenyl)-2-phenylguanidine
CID 116515463
1-amino-3-(3-ethylphenyl)-2-phenylguanidine
CID 116512544
N-(3-bromo-4-methoxyphenyl)carbamoyl chloride
CID 115194346
2-amino-3-(3-bromo-4-methoxyanilino)-3-oxopropanoic acid
CID 115179084
O-methyl 2-(3-bromo-4-methoxyanilino)-2-oxoethanethioate
CID 139546924
N-(3-bromo-4-methoxyphenyl)-2-(2-hydroxyphenyl)acetamide
CID 78955856
1,3-diamino-2-phenylguanidine;hydroiodide
CID 12727461
N-(3-bromo-4-methoxyphenyl)-2-(2-chlorophenoxy)acetamide
CID 3544904
N-(3-bromo-4-methoxyphenyl)-2-hydroxy-2-methylpropanamide
CID 103430147
N-(3-bromo-4-methoxyphenyl)-1-cyanoformamide
CID 115171833
(2S)-2-(3-bromo-4-methoxyanilino)-2-phenylacetamide
CID 95623687

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(3-bromo-4-methoxyphenyl)-2-phenylguanidine?
The IUPAC name of 1-amino-3-(3-bromo-4-methoxyphenyl)-2-phenylguanidine (CID 116515380) is 1-amino-3-(3-bromo-4-methoxyphenyl)-2-phenylguanidine.
What is the SMILES notation for 1-amino-3-(3-bromo-4-methoxyphenyl)-2-phenylguanidine?
The canonical SMILES for 1-amino-3-(3-bromo-4-methoxyphenyl)-2-phenylguanidine is COc1ccc(N/C(=N/c2ccccc2)NN)cc1Br.
What is the InChIKey of 1-amino-3-(3-bromo-4-methoxyphenyl)-2-phenylguanidine?
The InChIKey is JZPCKSXUJLNZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O/c1-20-13-8-7-11(9-12(13)15)18-14(19-16)17-10-5-3-2-4-6-10/h2-9H,16H2,1H3,(H2,17,18,19).
What are the key properties of 1-amino-3-(3-bromo-4-methoxyphenyl)-2-phenylguanidine?
1-amino-3-(3-bromo-4-methoxyphenyl)-2-phenylguanidine has a molecular weight of 335.21 g/mol, XLogP of 3.02, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(3-bromo-4-methoxyphenyl)-2-phenylguanidine is sourced from PubChem (CID 116515380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).