1-[[5-bromo-2-(3-phenoxypropoxy)phenyl]methyl]-1-methylguanidine

C18H22BrN3O2 — CID 121451146

IUPAC1-[[5-bromo-2-(3-phenoxypropoxy)phenyl]methyl]-1-methylguanidine
SMILES[H]/N=C(\N)N(C)Cc1cc(Br)ccc1OCCCOc1ccccc1
InChIInChI=1S/C18H22BrN3O2/c1-22(18(20)21)13-14-12-15(19)8-9-17(14)24-11-5-10-23-16-6-3-2-4-7-16/h2-4,6-9,12H,5,10-11,13H2,1H3,(H3,20,21)
InChIKeyQEKWGYCTPMMUSX-UHFFFAOYSA-N
MW392.30 g/mol
LogP3.62
Rot. Bonds8

About 1-[[5-bromo-2-(3-phenoxypropoxy)phenyl]methyl]-1-methylguanidine

1-[[5-bromo-2-(3-phenoxypropoxy)phenyl]methyl]-1-methylguanidine (PubChem CID 121451146) has the molecular formula C18H22BrN3O2 and a molecular weight of 392.30 g/mol. Its IUPAC name is 1-[[5-bromo-2-(3-phenoxypropoxy)phenyl]methyl]-1-methylguanidine.

Molecular Properties

Compound Name1-[[5-bromo-2-(3-phenoxypropoxy)phenyl]methyl]-1-methylguanidine
PubChem CID121451146
Molecular FormulaC18H22BrN3O2
Molecular Weight392.30 g/mol
Exact Mass391.09
IUPAC Name1-[[5-bromo-2-(3-phenoxypropoxy)phenyl]methyl]-1-methylguanidine
SMILES[H]/N=C(\N)N(C)Cc1cc(Br)ccc1OCCCOc1ccccc1
InChIInChI=1S/C18H22BrN3O2/c1-22(18(20)21)13-14-12-15(19)8-9-17(14)24-11-5-10-23-16-6-3-2-4-7-16/h2-4,6-9,12H,5,10-11,13H2,1H3,(H3,20,21)
InChIKeyQEKWGYCTPMMUSX-UHFFFAOYSA-N
XLogP3.62
TPSA71.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

ethane;1-methyl-1-[[2-(3-phenoxypropoxy)phenyl]methyl]guanidine
CID 145110951
[5-bromo-2-(3-phenoxypropoxy)phenyl]methanamine
CID 62935735
1-iodo-1-[[2-(3-phenoxypropoxy)phenyl]methyl]guanidine
CID 121451139
1-methyl-1-[(2-phenoxyphenyl)methyl]guanidine
CID 121451349
(1R)-1-[4-bromo-2-(3-phenoxypropoxy)phenyl]ethanamine
CID 102946886
(1R)-1-[4-bromo-2-(3-phenoxypropoxy)phenyl]ethanol
CID 102948566
2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-2-phenylpropanamide
CID 120586900
3-[4-bromo-2-(hydroxymethyl)phenoxy]propanamide
CID 43152589
(1R)-1-[5-bromo-2-(2-phenoxyethoxy)phenyl]ethanol
CID 63365910
4-bromo-2-(2-phenoxyethoxy)benzenecarbothioamide
CID 114903631
5-bromo-2-butoxybenzenecarboximidamide
CID 114893278
2-bromo-4-methyl-1-(3-phenoxypropoxy)benzene
CID 55027204

Frequently Asked Questions

What is the IUPAC name of 1-[[5-bromo-2-(3-phenoxypropoxy)phenyl]methyl]-1-methylguanidine?
The IUPAC name of 1-[[5-bromo-2-(3-phenoxypropoxy)phenyl]methyl]-1-methylguanidine (CID 121451146) is 1-[[5-bromo-2-(3-phenoxypropoxy)phenyl]methyl]-1-methylguanidine.
What is the SMILES notation for 1-[[5-bromo-2-(3-phenoxypropoxy)phenyl]methyl]-1-methylguanidine?
The canonical SMILES for 1-[[5-bromo-2-(3-phenoxypropoxy)phenyl]methyl]-1-methylguanidine is [H]/N=C(\N)N(C)Cc1cc(Br)ccc1OCCCOc1ccccc1.
What is the InChIKey of 1-[[5-bromo-2-(3-phenoxypropoxy)phenyl]methyl]-1-methylguanidine?
The InChIKey is QEKWGYCTPMMUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O2/c1-22(18(20)21)13-14-12-15(19)8-9-17(14)24-11-5-10-23-16-6-3-2-4-7-16/h2-4,6-9,12H,5,10-11,13H2,1H3,(H3,20,21).
What are the key properties of 1-[[5-bromo-2-(3-phenoxypropoxy)phenyl]methyl]-1-methylguanidine?
1-[[5-bromo-2-(3-phenoxypropoxy)phenyl]methyl]-1-methylguanidine has a molecular weight of 392.30 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-bromo-2-(3-phenoxypropoxy)phenyl]methyl]-1-methylguanidine is sourced from PubChem (CID 121451146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).