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

C12H17BrClN3 — CID 111228387

IUPAC1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-propylguanidine
SMILESCCCN/C(=N\C)NCc1ccc(Br)cc1Cl
InChIInChI=1S/C12H17BrClN3/c1-3-6-16-12(15-2)17-8-9-4-5-10(13)7-11(9)14/h4-5,7H,3,6,8H2,1-2H3,(H2,15,16,17)
InChIKeyAHGQKXWYPNZSOC-UHFFFAOYSA-N
MW318.65 g/mol
LogP3.18
Rot. Bonds4

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

1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-propylguanidine (PubChem CID 111228387) has the molecular formula C12H17BrClN3 and a molecular weight of 318.65 g/mol. Its IUPAC name is 1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-propylguanidine.

Molecular Properties

Compound Name1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-propylguanidine
PubChem CID111228387
Molecular FormulaC12H17BrClN3
Molecular Weight318.65 g/mol
Exact Mass317.03
IUPAC Name1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-propylguanidine
SMILESCCCN/C(=N\C)NCc1ccc(Br)cc1Cl
InChIInChI=1S/C12H17BrClN3/c1-3-6-16-12(15-2)17-8-9-4-5-10(13)7-11(9)14/h4-5,7H,3,6,8H2,1-2H3,(H2,15,16,17)
InChIKeyAHGQKXWYPNZSOC-UHFFFAOYSA-N
XLogP3.18
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.65
LogP ≤ 53.18
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-[(4-bromo-2-methylphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111782785
1-[(4-bromo-2-chlorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110973925
1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine
CID 111125524
1-[(4-bromo-2-chlorophenyl)methyl]-3-cyclopropyl-2-methylguanidine
CID 110934267
1-[(2-chlorophenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111175114
1-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111228472
1-[(4-bromo-2-methylphenyl)methyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111781327
1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111963048
1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644518
1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111587141
2-[(4-bromo-2-chlorophenyl)methylamino]-N-propylpropanamide
CID 113242861
1-[(2,4-dichlorophenyl)methyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111197785

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-propylguanidine?
The IUPAC name of 1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-propylguanidine (CID 111228387) is 1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-propylguanidine.
What is the SMILES notation for 1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-propylguanidine?
The canonical SMILES for 1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-propylguanidine is CCCN/C(=N\C)NCc1ccc(Br)cc1Cl.
What is the InChIKey of 1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-propylguanidine?
The InChIKey is AHGQKXWYPNZSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClN3/c1-3-6-16-12(15-2)17-8-9-4-5-10(13)7-11(9)14/h4-5,7H,3,6,8H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-propylguanidine?
1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-propylguanidine has a molecular weight of 318.65 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-propylguanidine is sourced from PubChem (CID 111228387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).