2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butylguanidine

C13H20BrN3O — CID 111092778

IUPAC2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butylguanidine
SMILESCOc1ccc(Br)cc1C/N=C(\N)NC(C)(C)C
InChIInChI=1S/C13H20BrN3O/c1-13(2,3)17-12(15)16-8-9-7-10(14)5-6-11(9)18-4/h5-7H,8H2,1-4H3,(H3,15,16,17)
InChIKeyVWUCOIFUNOAYMZ-UHFFFAOYSA-N
MW314.23 g/mol
LogP2.66
Rot. Bonds3

About 2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butylguanidine

2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butylguanidine (PubChem CID 111092778) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butylguanidine.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butylguanidine
PubChem CID111092778
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butylguanidine
SMILESCOc1ccc(Br)cc1C/N=C(\N)NC(C)(C)C
InChIInChI=1S/C13H20BrN3O/c1-13(2,3)17-12(15)16-8-9-7-10(14)5-6-11(9)18-4/h5-7H,8H2,1-4H3,(H3,15,16,17)
InChIKeyVWUCOIFUNOAYMZ-UHFFFAOYSA-N
XLogP2.66
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.66
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

2-[(5-bromo-2-methoxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111092798
2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine
CID 110965724
2-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-ethylphenyl)guanidine
CID 111092792
2-[(5-bromo-2-fluorophenyl)methyl]-1-tert-butylguanidine
CID 55064147
2-[(4-bromo-2-methylphenyl)methyl]-1-tert-butylguanidine
CID 111808738
1-tert-butyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine
CID 111052042
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111095426
1-tert-butyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111095711
1-tert-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]guanidine
CID 111049570
1-tert-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111049569
N-[5-[[[amino-(tert-butylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide
CID 111094528
1-tert-butyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine
CID 111066639

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butylguanidine?
The IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butylguanidine (CID 111092778) is 2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butylguanidine.
What is the SMILES notation for 2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butylguanidine?
The canonical SMILES for 2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butylguanidine is COc1ccc(Br)cc1C/N=C(\N)NC(C)(C)C.
What is the InChIKey of 2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butylguanidine?
The InChIKey is VWUCOIFUNOAYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-13(2,3)17-12(15)16-8-9-7-10(14)5-6-11(9)18-4/h5-7H,8H2,1-4H3,(H3,15,16,17).
What are the key properties of 2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butylguanidine?
2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butylguanidine has a molecular weight of 314.23 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butylguanidine is sourced from PubChem (CID 111092778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).