1-[2-(4-bromophenyl)-2-methylpropyl]-2,3-dimethylguanidine

C13H20BrN3 — CID 110920080

IUPAC1-[2-(4-bromophenyl)-2-methylpropyl]-2,3-dimethylguanidine
SMILESC/N=C(\NC)NCC(C)(C)c1ccc(Br)cc1
InChIInChI=1S/C13H20BrN3/c1-13(2,9-17-12(15-3)16-4)10-5-7-11(14)8-6-10/h5-8H,9H2,1-4H3,(H2,15,16,17)
InChIKeyCILWJVUQQUHVKA-UHFFFAOYSA-N
MW298.23 g/mol
LogP2.52
Rot. Bonds3

About 1-[2-(4-bromophenyl)-2-methylpropyl]-2,3-dimethylguanidine

1-[2-(4-bromophenyl)-2-methylpropyl]-2,3-dimethylguanidine (PubChem CID 110920080) has the molecular formula C13H20BrN3 and a molecular weight of 298.23 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)-2-methylpropyl]-2,3-dimethylguanidine.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)-2-methylpropyl]-2,3-dimethylguanidine
PubChem CID110920080
Molecular FormulaC13H20BrN3
Molecular Weight298.23 g/mol
Exact Mass297.08
IUPAC Name1-[2-(4-bromophenyl)-2-methylpropyl]-2,3-dimethylguanidine
SMILESC/N=C(\NC)NCC(C)(C)c1ccc(Br)cc1
InChIInChI=1S/C13H20BrN3/c1-13(2,9-17-12(15-3)16-4)10-5-7-11(14)8-6-10/h5-8H,9H2,1-4H3,(H2,15,16,17)
InChIKeyCILWJVUQQUHVKA-UHFFFAOYSA-N
XLogP2.52
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.23
LogP ≤ 52.52
H-Bond Donors ≤ 52
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

1-[2-(4-chlorophenyl)-2-methylpropyl]-2,3-dimethylguanidine
CID 110920825
1-[2-(4-chlorophenyl)-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide
CID 110920824
2-[[N-[2-(4-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide
CID 111385018
1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide
CID 111465606
1-[2-(4-bromophenyl)-2-methylpropyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954935
1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide
CID 111105582
4-[[[N-[2-(4-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111874577
4-bromo-N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]benzamide
CID 110917998
1-[2-(4-bromophenyl)-2-methylpropyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111643218
1-[2-(4-fluorophenyl)-2-methylpropyl]-2-methyl-3-propan-2-ylguanidine
CID 111125676
1-[2-(4-tert-butylphenyl)-2-methylpropyl]-2-methylguanidine
CID 109467640
N-[2-(4-bromophenyl)-2-methylpropyl]-3-sulfanylpropanamide
CID 115168128

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)-2-methylpropyl]-2,3-dimethylguanidine?
The IUPAC name of 1-[2-(4-bromophenyl)-2-methylpropyl]-2,3-dimethylguanidine (CID 110920080) is 1-[2-(4-bromophenyl)-2-methylpropyl]-2,3-dimethylguanidine.
What is the SMILES notation for 1-[2-(4-bromophenyl)-2-methylpropyl]-2,3-dimethylguanidine?
The canonical SMILES for 1-[2-(4-bromophenyl)-2-methylpropyl]-2,3-dimethylguanidine is C/N=C(\NC)NCC(C)(C)c1ccc(Br)cc1.
What is the InChIKey of 1-[2-(4-bromophenyl)-2-methylpropyl]-2,3-dimethylguanidine?
The InChIKey is CILWJVUQQUHVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3/c1-13(2,9-17-12(15-3)16-4)10-5-7-11(14)8-6-10/h5-8H,9H2,1-4H3,(H2,15,16,17).
What are the key properties of 1-[2-(4-bromophenyl)-2-methylpropyl]-2,3-dimethylguanidine?
1-[2-(4-bromophenyl)-2-methylpropyl]-2,3-dimethylguanidine has a molecular weight of 298.23 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)-2-methylpropyl]-2,3-dimethylguanidine is sourced from PubChem (CID 110920080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).