1-[(4-bromo-2-chlorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine

C13H19BrClN3O — CID 110973925

IUPAC1-[(4-bromo-2-chlorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
SMILESC/N=C(\NCCCOC)NCc1ccc(Br)cc1Cl
InChIInChI=1S/C13H19BrClN3O/c1-16-13(17-6-3-7-19-2)18-9-10-4-5-11(14)8-12(10)15/h4-5,8H,3,6-7,9H2,1-2H3,(H2,16,17,18)
InChIKeyWJKXIEDMPJULCG-UHFFFAOYSA-N
MW348.67 g/mol
LogP2.80
Rot. Bonds6

About 1-[(4-bromo-2-chlorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine

1-[(4-bromo-2-chlorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine (PubChem CID 110973925) has the molecular formula C13H19BrClN3O and a molecular weight of 348.67 g/mol. Its IUPAC name is 1-[(4-bromo-2-chlorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[(4-bromo-2-chlorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
PubChem CID110973925
Molecular FormulaC13H19BrClN3O
Molecular Weight348.67 g/mol
Exact Mass347.04
IUPAC Name1-[(4-bromo-2-chlorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
SMILESC/N=C(\NCCCOC)NCc1ccc(Br)cc1Cl
InChIInChI=1S/C13H19BrClN3O/c1-16-13(17-6-3-7-19-2)18-9-10-4-5-11(14)8-12(10)15/h4-5,8H,3,6-7,9H2,1-2H3,(H2,16,17,18)
InChIKeyWJKXIEDMPJULCG-UHFFFAOYSA-N
XLogP2.80
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.67
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(4-bromo-2-fluorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111547979
1-[(4-bromo-2-methylphenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111779346
1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-propylguanidine
CID 111228387
1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644518
1-[(4-bromo-2-methylphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111787317
1-[(2,4-dichlorophenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111198383
1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine
CID 111125524
1-[3-(4-bromo-2-fluorophenyl)propyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111604122
1-[(4-bromo-2-chlorophenyl)methyl]-3-cyclopropyl-2-methylguanidine
CID 110934267
1-[(5-bromothiophen-2-yl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975673
1-[3-(cyclopropylmethoxy)propyl]-3-[(2,4-dichlorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111197715
1-[(4-bromo-2-methylphenyl)methyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111781327

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-chlorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine?
The IUPAC name of 1-[(4-bromo-2-chlorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine (CID 110973925) is 1-[(4-bromo-2-chlorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine.
What is the SMILES notation for 1-[(4-bromo-2-chlorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine?
The canonical SMILES for 1-[(4-bromo-2-chlorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine is C/N=C(\NCCCOC)NCc1ccc(Br)cc1Cl.
What is the InChIKey of 1-[(4-bromo-2-chlorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine?
The InChIKey is WJKXIEDMPJULCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClN3O/c1-16-13(17-6-3-7-19-2)18-9-10-4-5-11(14)8-12(10)15/h4-5,8H,3,6-7,9H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-[(4-bromo-2-chlorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine?
1-[(4-bromo-2-chlorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine has a molecular weight of 348.67 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-chlorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine is sourced from PubChem (CID 110973925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).