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

C12H17BrClN3 — CID 110926151

IUPAC2-[(4-bromo-2-chlorophenyl)methyl]-1,3-diethylguanidine
SMILESCCNC(=NCc1ccc(Br)cc1Cl)NCC
InChIInChI=1S/C12H17BrClN3/c1-3-15-12(16-4-2)17-8-9-5-6-10(13)7-11(9)14/h5-7H,3-4,8H2,1-2H3,(H2,15,16,17)
InChIKeyFSAYHVVOPDRPGO-UHFFFAOYSA-N
MW318.65 g/mol
LogP3.18
Rot. Bonds4

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

2-[(4-bromo-2-chlorophenyl)methyl]-1,3-diethylguanidine (PubChem CID 110926151) has the molecular formula C12H17BrClN3 and a molecular weight of 318.65 g/mol. Its IUPAC name is 2-[(4-bromo-2-chlorophenyl)methyl]-1,3-diethylguanidine.

Molecular Properties

Compound Name2-[(4-bromo-2-chlorophenyl)methyl]-1,3-diethylguanidine
PubChem CID110926151
Molecular FormulaC12H17BrClN3
Molecular Weight318.65 g/mol
Exact Mass317.03
IUPAC Name2-[(4-bromo-2-chlorophenyl)methyl]-1,3-diethylguanidine
SMILESCCNC(=NCc1ccc(Br)cc1Cl)NCC
InChIInChI=1S/C12H17BrClN3/c1-3-15-12(16-4-2)17-8-9-5-6-10(13)7-11(9)14/h5-7H,3-4,8H2,1-2H3,(H2,15,16,17)
InChIKeyFSAYHVVOPDRPGO-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

2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013881
2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951684
2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111700508
2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317735
2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644319
2-[(2-chlorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 110924859
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111197712
2-[(4-bromophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 86777408
N'-[(4-bromo-2-chlorophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide
CID 111959257
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]guanidine
CID 111965551
2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111198375
2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111850360

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-chlorophenyl)methyl]-1,3-diethylguanidine?
The IUPAC name of 2-[(4-bromo-2-chlorophenyl)methyl]-1,3-diethylguanidine (CID 110926151) is 2-[(4-bromo-2-chlorophenyl)methyl]-1,3-diethylguanidine.
What is the SMILES notation for 2-[(4-bromo-2-chlorophenyl)methyl]-1,3-diethylguanidine?
The canonical SMILES for 2-[(4-bromo-2-chlorophenyl)methyl]-1,3-diethylguanidine is CCNC(=NCc1ccc(Br)cc1Cl)NCC.
What is the InChIKey of 2-[(4-bromo-2-chlorophenyl)methyl]-1,3-diethylguanidine?
The InChIKey is FSAYHVVOPDRPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClN3/c1-3-15-12(16-4-2)17-8-9-5-6-10(13)7-11(9)14/h5-7H,3-4,8H2,1-2H3,(H2,15,16,17).
What are the key properties of 2-[(4-bromo-2-chlorophenyl)methyl]-1,3-diethylguanidine?
2-[(4-bromo-2-chlorophenyl)methyl]-1,3-diethylguanidine 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 2-[(4-bromo-2-chlorophenyl)methyl]-1,3-diethylguanidine is sourced from PubChem (CID 110926151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).