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

C12H15BrClN3 — CID 110934267

IUPAC1-[(4-bromo-2-chlorophenyl)methyl]-3-cyclopropyl-2-methylguanidine
SMILESC/N=C(\NCc1ccc(Br)cc1Cl)NC1CC1
InChIInChI=1S/C12H15BrClN3/c1-15-12(17-10-4-5-10)16-7-8-2-3-9(13)6-11(8)14/h2-3,6,10H,4-5,7H2,1H3,(H2,15,16,17)
InChIKeyKVAJGIXXMRFVMF-UHFFFAOYSA-N
MW316.63 g/mol
LogP2.93
Rot. Bonds3

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

1-[(4-bromo-2-chlorophenyl)methyl]-3-cyclopropyl-2-methylguanidine (PubChem CID 110934267) has the molecular formula C12H15BrClN3 and a molecular weight of 316.63 g/mol. Its IUPAC name is 1-[(4-bromo-2-chlorophenyl)methyl]-3-cyclopropyl-2-methylguanidine.

Molecular Properties

Compound Name1-[(4-bromo-2-chlorophenyl)methyl]-3-cyclopropyl-2-methylguanidine
PubChem CID110934267
Molecular FormulaC12H15BrClN3
Molecular Weight316.63 g/mol
Exact Mass315.01
IUPAC Name1-[(4-bromo-2-chlorophenyl)methyl]-3-cyclopropyl-2-methylguanidine
SMILESC/N=C(\NCc1ccc(Br)cc1Cl)NC1CC1
InChIInChI=1S/C12H15BrClN3/c1-15-12(17-10-4-5-10)16-7-8-2-3-9(13)6-11(8)14/h2-3,6,10H,4-5,7H2,1H3,(H2,15,16,17)
InChIKeyKVAJGIXXMRFVMF-UHFFFAOYSA-N
XLogP2.93
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.63
LogP ≤ 52.93
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-chlorophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111963048
ethyl 4-[[N-[(4-bromo-2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329989
1-[(5-bromo-2-methoxyphenyl)methyl]-3-cyclopropyl-2-methylguanidine;hydroiodide
CID 110934926
1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine
CID 111125524
1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-propylguanidine
CID 111228387
1-[(4-bromo-2-chlorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110973925
1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644518
1-[(4-bromo-2-fluorophenyl)methyl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-methylguanidine;hydroiodide
CID 111978183
1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide
CID 111978459
N-[(4-bromo-2-chlorophenyl)methyl]cyclopentanamine
CID 60984566
1-(cyclopropylmethyl)-3-[(2,4-dichlorophenyl)methyl]-2-methylguanidine
CID 111197584
1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111587141

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-chlorophenyl)methyl]-3-cyclopropyl-2-methylguanidine?
The IUPAC name of 1-[(4-bromo-2-chlorophenyl)methyl]-3-cyclopropyl-2-methylguanidine (CID 110934267) is 1-[(4-bromo-2-chlorophenyl)methyl]-3-cyclopropyl-2-methylguanidine.
What is the SMILES notation for 1-[(4-bromo-2-chlorophenyl)methyl]-3-cyclopropyl-2-methylguanidine?
The canonical SMILES for 1-[(4-bromo-2-chlorophenyl)methyl]-3-cyclopropyl-2-methylguanidine is C/N=C(\NCc1ccc(Br)cc1Cl)NC1CC1.
What is the InChIKey of 1-[(4-bromo-2-chlorophenyl)methyl]-3-cyclopropyl-2-methylguanidine?
The InChIKey is KVAJGIXXMRFVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClN3/c1-15-12(17-10-4-5-10)16-7-8-2-3-9(13)6-11(8)14/h2-3,6,10H,4-5,7H2,1H3,(H2,15,16,17).
What are the key properties of 1-[(4-bromo-2-chlorophenyl)methyl]-3-cyclopropyl-2-methylguanidine?
1-[(4-bromo-2-chlorophenyl)methyl]-3-cyclopropyl-2-methylguanidine has a molecular weight of 316.63 g/mol, XLogP of 2.93, 3 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]-3-cyclopropyl-2-methylguanidine is sourced from PubChem (CID 110934267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).