2-[[3-bromo-4-[3-(4-methylphenyl)propoxy]phenyl]methyl]guanidine

C18H22BrN3O — CID 139542544

IUPAC2-[[3-bromo-4-[3-(4-methylphenyl)propoxy]phenyl]methyl]guanidine
SMILESCc1ccc(CCCOc2ccc(CN=C(N)N)cc2Br)cc1
InChIInChI=1S/C18H22BrN3O/c1-13-4-6-14(7-5-13)3-2-10-23-17-9-8-15(11-16(17)19)12-22-18(20)21/h4-9,11H,2-3,10,12H2,1H3,(H4,20,21,22)
InChIKeyLYIJGBWIASBTCH-UHFFFAOYSA-N
MW376.30 g/mol
LogP3.54
Rot. Bonds7

About 2-[[3-bromo-4-[3-(4-methylphenyl)propoxy]phenyl]methyl]guanidine

2-[[3-bromo-4-[3-(4-methylphenyl)propoxy]phenyl]methyl]guanidine (PubChem CID 139542544) has the molecular formula C18H22BrN3O and a molecular weight of 376.30 g/mol. Its IUPAC name is 2-[[3-bromo-4-[3-(4-methylphenyl)propoxy]phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-[[3-bromo-4-[3-(4-methylphenyl)propoxy]phenyl]methyl]guanidine
PubChem CID139542544
Molecular FormulaC18H22BrN3O
Molecular Weight376.30 g/mol
Exact Mass375.09
IUPAC Name2-[[3-bromo-4-[3-(4-methylphenyl)propoxy]phenyl]methyl]guanidine
SMILESCc1ccc(CCCOc2ccc(CN=C(N)N)cc2Br)cc1
InChIInChI=1S/C18H22BrN3O/c1-13-4-6-14(7-5-13)3-2-10-23-17-9-8-15(11-16(17)19)12-22-18(20)21/h4-9,11H,2-3,10,12H2,1H3,(H4,20,21,22)
InChIKeyLYIJGBWIASBTCH-UHFFFAOYSA-N
XLogP3.54
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 53.54
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

2-[[3-bromo-4-(3-(18F)fluoropropoxy)phenyl]methyl]guanidine
CID 24989762
3-[2-bromo-4-[(diaminomethylideneamino)methyl]phenoxy]propyl thiohypofluorite
CID 138502564
2-bromo-4-[(diaminomethylideneamino)methyl]-1-(3-iodosulfonyloxypropoxy)benzene
CID 146615447
N'-[[3-bromo-4-(3-(18F)fluoropropoxy)phenyl]methyl]ethanimidamide
CID 59470535
3-[2-bromo-4-[(diaminomethylideneamino)methyl]phenoxy]propyl 4-bromobenzenesulfonate;methanesulfonic acid
CID 175167019
[3-bromo-4-(3-phenylpropoxy)phenyl]methanol
CID 63051637
2-[3-(4-methylphenyl)propyl]guanidine
CID 95436878
2-[2-(3-bromo-4-methoxyphenyl)ethyl]guanidine
CID 59851874
2-[(3-bromo-4-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111095641
2-[[3-chloro-4-(2-sulfanylethoxy)phenyl]methyl]guanidine
CID 144552133
[3-bromo-4-(4-phenylbutoxy)phenyl]methanol
CID 114333931
2-bromo-4-(bromomethyl)-1-[(4-methylphenyl)methoxy]benzene
CID 63534889

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-4-[3-(4-methylphenyl)propoxy]phenyl]methyl]guanidine?
The IUPAC name of 2-[[3-bromo-4-[3-(4-methylphenyl)propoxy]phenyl]methyl]guanidine (CID 139542544) is 2-[[3-bromo-4-[3-(4-methylphenyl)propoxy]phenyl]methyl]guanidine.
What is the SMILES notation for 2-[[3-bromo-4-[3-(4-methylphenyl)propoxy]phenyl]methyl]guanidine?
The canonical SMILES for 2-[[3-bromo-4-[3-(4-methylphenyl)propoxy]phenyl]methyl]guanidine is Cc1ccc(CCCOc2ccc(CN=C(N)N)cc2Br)cc1.
What is the InChIKey of 2-[[3-bromo-4-[3-(4-methylphenyl)propoxy]phenyl]methyl]guanidine?
The InChIKey is LYIJGBWIASBTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O/c1-13-4-6-14(7-5-13)3-2-10-23-17-9-8-15(11-16(17)19)12-22-18(20)21/h4-9,11H,2-3,10,12H2,1H3,(H4,20,21,22).
What are the key properties of 2-[[3-bromo-4-[3-(4-methylphenyl)propoxy]phenyl]methyl]guanidine?
2-[[3-bromo-4-[3-(4-methylphenyl)propoxy]phenyl]methyl]guanidine has a molecular weight of 376.30 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-4-[3-(4-methylphenyl)propoxy]phenyl]methyl]guanidine is sourced from PubChem (CID 139542544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).