1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-propan-2-ylguanidine

C14H21BrFN3 — CID 111792013

IUPAC1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-propan-2-ylguanidine
SMILESC/N=C(/NCCCc1ccc(Br)cc1F)NC(C)C
InChIInChI=1S/C14H21BrFN3/c1-10(2)19-14(17-3)18-8-4-5-11-6-7-12(15)9-13(11)16/h6-7,9-10H,4-5,8H2,1-3H3,(H2,17,18,19)
InChIKeyOMNOSCDDHYPDOY-UHFFFAOYSA-N
MW330.25 g/mol
LogP3.09
Rot. Bonds5

About 1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-propan-2-ylguanidine

1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-propan-2-ylguanidine (PubChem CID 111792013) has the molecular formula C14H21BrFN3 and a molecular weight of 330.25 g/mol. Its IUPAC name is 1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-propan-2-ylguanidine.

Molecular Properties

Compound Name1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-propan-2-ylguanidine
PubChem CID111792013
Molecular FormulaC14H21BrFN3
Molecular Weight330.25 g/mol
Exact Mass329.09
IUPAC Name1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-propan-2-ylguanidine
SMILESC/N=C(/NCCCc1ccc(Br)cc1F)NC(C)C
InChIInChI=1S/C14H21BrFN3/c1-10(2)19-14(17-3)18-8-4-5-11-6-7-12(15)9-13(11)16/h6-7,9-10H,4-5,8H2,1-3H3,(H2,17,18,19)
InChIKeyOMNOSCDDHYPDOY-UHFFFAOYSA-N
XLogP3.09
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

N-[2-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111604302
1-[3-(4-bromo-2-fluorophenyl)propyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111604122
1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111604417
methyl 3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111604278
methyl 3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111604277
3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111604248
1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111604274
1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine
CID 111604053
1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111604176
1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111604380
1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111604313
1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111604258

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-propan-2-ylguanidine?
The IUPAC name of 1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-propan-2-ylguanidine (CID 111792013) is 1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-propan-2-ylguanidine.
What is the SMILES notation for 1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-propan-2-ylguanidine?
The canonical SMILES for 1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-propan-2-ylguanidine is C/N=C(/NCCCc1ccc(Br)cc1F)NC(C)C.
What is the InChIKey of 1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-propan-2-ylguanidine?
The InChIKey is OMNOSCDDHYPDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFN3/c1-10(2)19-14(17-3)18-8-4-5-11-6-7-12(15)9-13(11)16/h6-7,9-10H,4-5,8H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-propan-2-ylguanidine?
1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-propan-2-ylguanidine has a molecular weight of 330.25 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-propan-2-ylguanidine is sourced from PubChem (CID 111792013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).