1-[(3-bromophenyl)methyl]-3-(3-butoxypropyl)-2-methylguanidine

C16H26BrN3O — CID 111240143

IUPAC1-[(3-bromophenyl)methyl]-3-(3-butoxypropyl)-2-methylguanidine
SMILESCCCCOCCCN/C(=N\C)NCc1cccc(Br)c1
InChIInChI=1S/C16H26BrN3O/c1-3-4-10-21-11-6-9-19-16(18-2)20-13-14-7-5-8-15(17)12-14/h5,7-8,12H,3-4,6,9-11,13H2,1-2H3,(H2,18,19,20)
InChIKeyDVPOUKPULWDZJF-UHFFFAOYSA-N
MW356.31 g/mol
LogP3.32
Rot. Bonds9

About 1-[(3-bromophenyl)methyl]-3-(3-butoxypropyl)-2-methylguanidine

1-[(3-bromophenyl)methyl]-3-(3-butoxypropyl)-2-methylguanidine (PubChem CID 111240143) has the molecular formula C16H26BrN3O and a molecular weight of 356.31 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3-(3-butoxypropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3-(3-butoxypropyl)-2-methylguanidine
PubChem CID111240143
Molecular FormulaC16H26BrN3O
Molecular Weight356.31 g/mol
Exact Mass355.13
IUPAC Name1-[(3-bromophenyl)methyl]-3-(3-butoxypropyl)-2-methylguanidine
SMILESCCCCOCCCN/C(=N\C)NCc1cccc(Br)c1
InChIInChI=1S/C16H26BrN3O/c1-3-4-10-21-11-6-9-19-16(18-2)20-13-14-7-5-8-15(17)12-14/h5,7-8,12H,3-4,6,9-11,13H2,1-2H3,(H2,18,19,20)
InChIKeyDVPOUKPULWDZJF-UHFFFAOYSA-N
XLogP3.32
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 53.32
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-[(3-bromophenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111404890
1-(3-butoxypropyl)-3-[(3-chlorophenyl)methyl]-2-methylguanidine
CID 111176582
1-[(3-bromophenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111391340
1-(3-butoxypropyl)-3-[(3-cyanophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111238670
1-(3-butoxypropyl)-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111238656
1-(3-butoxypropyl)-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine
CID 111773994
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 111693150
1-(3-butoxypropyl)-3-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111239098
1-(2-butoxyethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267700
1-(3-butoxypropyl)-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111239392
1-[2-(2-butoxyethoxy)ethyl]-3-[(3-cyanophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111693499
3-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 111240007

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-3-(3-butoxypropyl)-2-methylguanidine?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3-(3-butoxypropyl)-2-methylguanidine (CID 111240143) is 1-[(3-bromophenyl)methyl]-3-(3-butoxypropyl)-2-methylguanidine.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3-(3-butoxypropyl)-2-methylguanidine?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3-(3-butoxypropyl)-2-methylguanidine is CCCCOCCCN/C(=N\C)NCc1cccc(Br)c1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3-(3-butoxypropyl)-2-methylguanidine?
The InChIKey is DVPOUKPULWDZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN3O/c1-3-4-10-21-11-6-9-19-16(18-2)20-13-14-7-5-8-15(17)12-14/h5,7-8,12H,3-4,6,9-11,13H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[(3-bromophenyl)methyl]-3-(3-butoxypropyl)-2-methylguanidine?
1-[(3-bromophenyl)methyl]-3-(3-butoxypropyl)-2-methylguanidine has a molecular weight of 356.31 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-3-(3-butoxypropyl)-2-methylguanidine is sourced from PubChem (CID 111240143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).