2-[(3-ethoxyphenyl)methyl]-1-(3-methylbutyl)guanidine

C15H25N3O — CID 111049424

IUPAC2-[(3-ethoxyphenyl)methyl]-1-(3-methylbutyl)guanidine
SMILESCCOc1cccc(C/N=C(\N)NCCC(C)C)c1
InChIInChI=1S/C15H25N3O/c1-4-19-14-7-5-6-13(10-14)11-18-15(16)17-9-8-12(2)3/h5-7,10,12H,4,8-9,11H2,1-3H3,(H3,16,17,18)
InChIKeyHVPAYTRJQHBYLR-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.54
Rot. Bonds7

About 2-[(3-ethoxyphenyl)methyl]-1-(3-methylbutyl)guanidine

2-[(3-ethoxyphenyl)methyl]-1-(3-methylbutyl)guanidine (PubChem CID 111049424) has the molecular formula C15H25N3O and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-[(3-ethoxyphenyl)methyl]-1-(3-methylbutyl)guanidine.

Molecular Properties

Compound Name2-[(3-ethoxyphenyl)methyl]-1-(3-methylbutyl)guanidine
PubChem CID111049424
Molecular FormulaC15H25N3O
Molecular Weight263.38 g/mol
Exact Mass263.20
IUPAC Name2-[(3-ethoxyphenyl)methyl]-1-(3-methylbutyl)guanidine
SMILESCCOc1cccc(C/N=C(\N)NCCC(C)C)c1
InChIInChI=1S/C15H25N3O/c1-4-19-14-7-5-6-13(10-14)11-18-15(16)17-9-8-12(2)3/h5-7,10,12H,4,8-9,11H2,1-3H3,(H3,16,17,18)
InChIKeyHVPAYTRJQHBYLR-UHFFFAOYSA-N
XLogP2.54
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3-ethoxyphenyl)methyl]-1-propylguanidine;hydroiodide
CID 110912184
2-[[3-(2-methylpropoxy)phenyl]methyl]-1-propylguanidine;hydroiodide
CID 111082142
1-(3-methylbutyl)-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111046250
1-(3-methylbutyl)-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine
CID 111096635
1-tert-butyl-2-[(3-ethoxyphenyl)methyl]guanidine
CID 62362866
1-propyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 75534634
2-[(3-ethoxyphenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111049475
2-[(3-ethoxyphenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111049449
2-[3-[[[amino(butylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111801822
1-butyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine
CID 111061369
1-(3-methylbutyl)-2-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111050442
1-(3-methylbutyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111023317

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxyphenyl)methyl]-1-(3-methylbutyl)guanidine?
The IUPAC name of 2-[(3-ethoxyphenyl)methyl]-1-(3-methylbutyl)guanidine (CID 111049424) is 2-[(3-ethoxyphenyl)methyl]-1-(3-methylbutyl)guanidine.
What is the SMILES notation for 2-[(3-ethoxyphenyl)methyl]-1-(3-methylbutyl)guanidine?
The canonical SMILES for 2-[(3-ethoxyphenyl)methyl]-1-(3-methylbutyl)guanidine is CCOc1cccc(C/N=C(\N)NCCC(C)C)c1.
What is the InChIKey of 2-[(3-ethoxyphenyl)methyl]-1-(3-methylbutyl)guanidine?
The InChIKey is HVPAYTRJQHBYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O/c1-4-19-14-7-5-6-13(10-14)11-18-15(16)17-9-8-12(2)3/h5-7,10,12H,4,8-9,11H2,1-3H3,(H3,16,17,18).
What are the key properties of 2-[(3-ethoxyphenyl)methyl]-1-(3-methylbutyl)guanidine?
2-[(3-ethoxyphenyl)methyl]-1-(3-methylbutyl)guanidine has a molecular weight of 263.38 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxyphenyl)methyl]-1-(3-methylbutyl)guanidine is sourced from PubChem (CID 111049424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).