1-butyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine

C15H25N3O2 — CID 111061369

IUPAC1-butyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine
SMILESCCCCN/C(N)=N/Cc1cccc(OCCOC)c1
InChIInChI=1S/C15H25N3O2/c1-3-4-8-17-15(16)18-12-13-6-5-7-14(11-13)20-10-9-19-2/h5-7,11H,3-4,8-10,12H2,1-2H3,(H3,16,17,18)
InChIKeySMFWYGQUUBNMSA-UHFFFAOYSA-N
MW279.38 g/mol
LogP1.92
Rot. Bonds9

About 1-butyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine

1-butyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine (PubChem CID 111061369) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-butyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-butyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine
PubChem CID111061369
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name1-butyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine
SMILESCCCCN/C(N)=N/Cc1cccc(OCCOC)c1
InChIInChI=1S/C15H25N3O2/c1-3-4-8-17-15(16)18-12-13-6-5-7-14(11-13)20-10-9-19-2/h5-7,11H,3-4,8-10,12H2,1-2H3,(H3,16,17,18)
InChIKeySMFWYGQUUBNMSA-UHFFFAOYSA-N
XLogP1.92
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 51.92
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

1-butyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111061368
1-hexyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111061382
2-[3-[[[amino(butylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111801822
2-[(3-ethoxyphenyl)methyl]-1-propylguanidine;hydroiodide
CID 110912184
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-propoxyphenyl)methyl]guanidine
CID 111072841
2-[(3-butoxyphenyl)methyl]-1-propan-2-ylguanidine
CID 111049510
2-[[3-(2-methoxyethoxy)phenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 111061365
2-[[4-(2-methoxyethoxy)phenyl]methyl]-1-propylguanidine;hydroiodide
CID 111061286
3-[[[amino(butylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111058612
1-(3,5-dimethylphenyl)-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111061374
1-propyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 75534634
2-[[3-(2-methylpropoxy)phenyl]methyl]-1-propylguanidine;hydroiodide
CID 111082142

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-butyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine (CID 111061369) is 1-butyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-butyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-butyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine is CCCCN/C(N)=N/Cc1cccc(OCCOC)c1.
What is the InChIKey of 1-butyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine?
The InChIKey is SMFWYGQUUBNMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-3-4-8-17-15(16)18-12-13-6-5-7-14(11-13)20-10-9-19-2/h5-7,11H,3-4,8-10,12H2,1-2H3,(H3,16,17,18).
What are the key properties of 1-butyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine?
1-butyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine has a molecular weight of 279.38 g/mol, XLogP of 1.92, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111061369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).