1-[(2-bromophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine

C15H21BrN6 — CID 111275989

IUPAC1-[(2-bromophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine
SMILESCCn1cnnc1CN/C(=N\C)N(C)Cc1ccccc1Br
InChIInChI=1S/C15H21BrN6/c1-4-22-11-19-20-14(22)9-18-15(17-2)21(3)10-12-7-5-6-8-13(12)16/h5-8,11H,4,9-10H2,1-3H3,(H,17,18)
InChIKeyCRFFGUSAUVBNLN-UHFFFAOYSA-N
MW365.28 g/mol
LogP2.27
Rot. Bonds5

About 1-[(2-bromophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine

1-[(2-bromophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine (PubChem CID 111275989) has the molecular formula C15H21BrN6 and a molecular weight of 365.28 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine
PubChem CID111275989
Molecular FormulaC15H21BrN6
Molecular Weight365.28 g/mol
Exact Mass364.10
IUPAC Name1-[(2-bromophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine
SMILESCCn1cnnc1CN/C(=N\C)N(C)Cc1ccccc1Br
InChIInChI=1S/C15H21BrN6/c1-4-22-11-19-20-14(22)9-18-15(17-2)21(3)10-12-7-5-6-8-13(12)16/h5-8,11H,4,9-10H2,1-3H3,(H,17,18)
InChIKeyCRFFGUSAUVBNLN-UHFFFAOYSA-N
XLogP2.27
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.28
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111276237
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(1,3-thiazol-2-ylmethyl)guanidine;hydroiodide
CID 119131411
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(2-pyrazol-1-ylethyl)guanidine
CID 111275907
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine
CID 111294681
1-[(2-bromophenyl)methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1,2-dimethylguanidine
CID 111276007
1-[2-(4-chlorophenoxy)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine
CID 111308290
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide
CID 119131389
1-[(2-bromophenyl)methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethylguanidine
CID 111276181
3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine
CID 111281729
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111292916
3-[[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide
CID 111276175
2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propylacetamide
CID 111275999

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine?
The IUPAC name of 1-[(2-bromophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine (CID 111275989) is 1-[(2-bromophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine is CCn1cnnc1CN/C(=N\C)N(C)Cc1ccccc1Br.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine?
The InChIKey is CRFFGUSAUVBNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN6/c1-4-22-11-19-20-14(22)9-18-15(17-2)21(3)10-12-7-5-6-8-13(12)16/h5-8,11H,4,9-10H2,1-3H3,(H,17,18).
What are the key properties of 1-[(2-bromophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine?
1-[(2-bromophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine has a molecular weight of 365.28 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111275989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).