1-[(4-bromophenyl)methyl]-2,3-diethyl-1-methylguanidine

C13H20BrN3 — CID 111292777

IUPAC1-[(4-bromophenyl)methyl]-2,3-diethyl-1-methylguanidine
SMILESCC/N=C(\NCC)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C13H20BrN3/c1-4-15-13(16-5-2)17(3)10-11-6-8-12(14)9-7-11/h6-9H,4-5,10H2,1-3H3,(H,15,16)
InChIKeyVKQKTVYHNWHYKJ-UHFFFAOYSA-N
MW298.23 g/mol
LogP2.87
Rot. Bonds4

About 1-[(4-bromophenyl)methyl]-2,3-diethyl-1-methylguanidine

1-[(4-bromophenyl)methyl]-2,3-diethyl-1-methylguanidine (PubChem CID 111292777) has the molecular formula C13H20BrN3 and a molecular weight of 298.23 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-2,3-diethyl-1-methylguanidine.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-2,3-diethyl-1-methylguanidine
PubChem CID111292777
Molecular FormulaC13H20BrN3
Molecular Weight298.23 g/mol
Exact Mass297.08
IUPAC Name1-[(4-bromophenyl)methyl]-2,3-diethyl-1-methylguanidine
SMILESCC/N=C(\NCC)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C13H20BrN3/c1-4-15-13(16-5-2)17(3)10-11-6-8-12(14)9-7-11/h6-9H,4-5,10H2,1-3H3,(H,15,16)
InChIKeyVKQKTVYHNWHYKJ-UHFFFAOYSA-N
XLogP2.87
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.23
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

2,3-diethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111288888
1-[(4-bromophenyl)methyl]-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine
CID 111293203
2,3-diethyl-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299563
1-[(4-bromophenyl)methyl]-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine
CID 111292945
methyl 3-[[[(4-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propanoate
CID 111293313
1-[(4-bromophenyl)methyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methylguanidine
CID 111293421
2-[[[(4-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide
CID 111292940
1-[(4-bromophenyl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111293360
1-[(4-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111292778
1-[(4-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111293294
1-[(4-bromophenyl)methyl]-2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111293244
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-propylguanidine;hydroiodide
CID 111272526

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-2,3-diethyl-1-methylguanidine?
The IUPAC name of 1-[(4-bromophenyl)methyl]-2,3-diethyl-1-methylguanidine (CID 111292777) is 1-[(4-bromophenyl)methyl]-2,3-diethyl-1-methylguanidine.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-2,3-diethyl-1-methylguanidine?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-2,3-diethyl-1-methylguanidine is CC/N=C(\NCC)N(C)Cc1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-2,3-diethyl-1-methylguanidine?
The InChIKey is VKQKTVYHNWHYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3/c1-4-15-13(16-5-2)17(3)10-11-6-8-12(14)9-7-11/h6-9H,4-5,10H2,1-3H3,(H,15,16).
What are the key properties of 1-[(4-bromophenyl)methyl]-2,3-diethyl-1-methylguanidine?
1-[(4-bromophenyl)methyl]-2,3-diethyl-1-methylguanidine has a molecular weight of 298.23 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-2,3-diethyl-1-methylguanidine is sourced from PubChem (CID 111292777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).