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

C17H20BrFN4 — CID 57208156

IUPAC1-(4-bromo-2-methylphenyl)-2-[(4-fluoro-2-methylanilino)methyl]-1-methylguanidine
SMILESCc1cc(F)ccc1NCN=C(N)N(C)c1ccc(Br)cc1C
InChIInChI=1S/C17H20BrFN4/c1-11-9-14(19)5-6-15(11)21-10-22-17(20)23(3)16-7-4-13(18)8-12(16)2/h4-9,21H,10H2,1-3H3,(H2,20,22)
InChIKeyHJHQEGLVTGXFFG-UHFFFAOYSA-N
MW379.28 g/mol
LogP4.03
Rot. Bonds4

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

1-(4-bromo-2-methylphenyl)-2-[(4-fluoro-2-methylanilino)methyl]-1-methylguanidine (PubChem CID 57208156) has the molecular formula C17H20BrFN4 and a molecular weight of 379.28 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-2-[(4-fluoro-2-methylanilino)methyl]-1-methylguanidine.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-2-[(4-fluoro-2-methylanilino)methyl]-1-methylguanidine
PubChem CID57208156
Molecular FormulaC17H20BrFN4
Molecular Weight379.28 g/mol
Exact Mass378.09
IUPAC Name1-(4-bromo-2-methylphenyl)-2-[(4-fluoro-2-methylanilino)methyl]-1-methylguanidine
SMILESCc1cc(F)ccc1NCN=C(N)N(C)c1ccc(Br)cc1C
InChIInChI=1S/C17H20BrFN4/c1-11-9-14(19)5-6-15(11)21-10-22-17(20)23(3)16-7-4-13(18)8-12(16)2/h4-9,21H,10H2,1-3H3,(H2,20,22)
InChIKeyHJHQEGLVTGXFFG-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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Related Compounds

4-bromo-N-[(5-fluoro-2-methylphenyl)methyl]-2-methylaniline
CID 105370653
4-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylaniline
CID 66365455
4-bromo-1-N-(4-fluoro-2-methylphenyl)benzene-1,2-diamine
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4-bromo-N-ethyl-2-methylaniline
CID 23053407
2-ethyl-1-(4-fluoro-2-methylphenyl)guanidine
CID 62381276
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CID 77026809
4-fluoro-2-methyl-N-(3-methylbut-2-enyl)aniline
CID 103604424
1-(3-bromophenyl)-2-(4-fluoro-2-methylanilino)ethanol
CID 60900314
2-[(4-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile
CID 103760980
N-(4-bromo-2-methylphenyl)-N'-(2,4-difluorophenyl)propanediamide
CID 108956659
4-fluoro-2-methyl-N-prop-2-enylaniline
CID 62141811
4-[(4-bromo-2-methylanilino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77026559

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-2-[(4-fluoro-2-methylanilino)methyl]-1-methylguanidine?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-2-[(4-fluoro-2-methylanilino)methyl]-1-methylguanidine (CID 57208156) is 1-(4-bromo-2-methylphenyl)-2-[(4-fluoro-2-methylanilino)methyl]-1-methylguanidine.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-2-[(4-fluoro-2-methylanilino)methyl]-1-methylguanidine?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-2-[(4-fluoro-2-methylanilino)methyl]-1-methylguanidine is Cc1cc(F)ccc1NCN=C(N)N(C)c1ccc(Br)cc1C.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-2-[(4-fluoro-2-methylanilino)methyl]-1-methylguanidine?
The InChIKey is HJHQEGLVTGXFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFN4/c1-11-9-14(19)5-6-15(11)21-10-22-17(20)23(3)16-7-4-13(18)8-12(16)2/h4-9,21H,10H2,1-3H3,(H2,20,22).
What are the key properties of 1-(4-bromo-2-methylphenyl)-2-[(4-fluoro-2-methylanilino)methyl]-1-methylguanidine?
1-(4-bromo-2-methylphenyl)-2-[(4-fluoro-2-methylanilino)methyl]-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 1-(4-bromo-2-methylphenyl)-2-[(4-fluoro-2-methylanilino)methyl]-1-methylguanidine is sourced from PubChem (CID 57208156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).