2-[(2-bromo-4-methylanilino)methyl]-1-(4-fluoro-2-methylphenyl)-1-methylguanidine

C17H20BrFN4 — CID 57086819

IUPAC2-[(2-bromo-4-methylanilino)methyl]-1-(4-fluoro-2-methylphenyl)-1-methylguanidine
SMILESCc1ccc(NCN=C(N)N(C)c2ccc(F)cc2C)c(Br)c1
InChIInChI=1S/C17H20BrFN4/c1-11-4-6-15(14(18)8-11)21-10-22-17(20)23(3)16-7-5-13(19)9-12(16)2/h4-9,21H,10H2,1-3H3,(H2,20,22)
InChIKeyOXFKMRZTFDTDEO-UHFFFAOYSA-N
MW379.28 g/mol
LogP4.03
Rot. Bonds4

About 2-[(2-bromo-4-methylanilino)methyl]-1-(4-fluoro-2-methylphenyl)-1-methylguanidine

2-[(2-bromo-4-methylanilino)methyl]-1-(4-fluoro-2-methylphenyl)-1-methylguanidine (PubChem CID 57086819) has the molecular formula C17H20BrFN4 and a molecular weight of 379.28 g/mol. Its IUPAC name is 2-[(2-bromo-4-methylanilino)methyl]-1-(4-fluoro-2-methylphenyl)-1-methylguanidine.

Molecular Properties

Compound Name2-[(2-bromo-4-methylanilino)methyl]-1-(4-fluoro-2-methylphenyl)-1-methylguanidine
PubChem CID57086819
Molecular FormulaC17H20BrFN4
Molecular Weight379.28 g/mol
Exact Mass378.09
IUPAC Name2-[(2-bromo-4-methylanilino)methyl]-1-(4-fluoro-2-methylphenyl)-1-methylguanidine
SMILESCc1ccc(NCN=C(N)N(C)c2ccc(F)cc2C)c(Br)c1
InChIInChI=1S/C17H20BrFN4/c1-11-4-6-15(14(18)8-11)21-10-22-17(20)23(3)16-7-5-13(19)9-12(16)2/h4-9,21H,10H2,1-3H3,(H2,20,22)
InChIKeyOXFKMRZTFDTDEO-UHFFFAOYSA-N
XLogP4.03
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-methylanilino)methyl]-1-(4-fluoro-2-methylphenyl)-1-methylguanidine?
The IUPAC name of 2-[(2-bromo-4-methylanilino)methyl]-1-(4-fluoro-2-methylphenyl)-1-methylguanidine (CID 57086819) is 2-[(2-bromo-4-methylanilino)methyl]-1-(4-fluoro-2-methylphenyl)-1-methylguanidine.
What is the SMILES notation for 2-[(2-bromo-4-methylanilino)methyl]-1-(4-fluoro-2-methylphenyl)-1-methylguanidine?
The canonical SMILES for 2-[(2-bromo-4-methylanilino)methyl]-1-(4-fluoro-2-methylphenyl)-1-methylguanidine is Cc1ccc(NCN=C(N)N(C)c2ccc(F)cc2C)c(Br)c1.
What is the InChIKey of 2-[(2-bromo-4-methylanilino)methyl]-1-(4-fluoro-2-methylphenyl)-1-methylguanidine?
The InChIKey is OXFKMRZTFDTDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFN4/c1-11-4-6-15(14(18)8-11)21-10-22-17(20)23(3)16-7-5-13(19)9-12(16)2/h4-9,21H,10H2,1-3H3,(H2,20,22).
What are the key properties of 2-[(2-bromo-4-methylanilino)methyl]-1-(4-fluoro-2-methylphenyl)-1-methylguanidine?
2-[(2-bromo-4-methylanilino)methyl]-1-(4-fluoro-2-methylphenyl)-1-methylguanidine has a molecular weight of 379.28 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-methylanilino)methyl]-1-(4-fluoro-2-methylphenyl)-1-methylguanidine is sourced from PubChem (CID 57086819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).