1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylbutyl)guanidine

C15H25N3O — CID 110979475

IUPAC1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylbutyl)guanidine
SMILESCCN/C(=N\Cc1cccc(O)c1)NCCC(C)C
InChIInChI=1S/C15H25N3O/c1-4-16-15(17-9-8-12(2)3)18-11-13-6-5-7-14(19)10-13/h5-7,10,12,19H,4,8-9,11H2,1-3H3,(H2,16,17,18)
InChIKeyVVIARFYNOQTMFW-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.49
Rot. Bonds6

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

1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylbutyl)guanidine (PubChem CID 110979475) has the molecular formula C15H25N3O and a molecular weight of 263.38 g/mol. Its IUPAC name is 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylbutyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylbutyl)guanidine
PubChem CID110979475
Molecular FormulaC15H25N3O
Molecular Weight263.38 g/mol
Exact Mass263.20
IUPAC Name1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylbutyl)guanidine
SMILESCCN/C(=N\Cc1cccc(O)c1)NCCC(C)C
InChIInChI=1S/C15H25N3O/c1-4-16-15(17-9-8-12(2)3)18-11-13-6-5-7-14(19)10-13/h5-7,10,12,19H,4,8-9,11H2,1-3H3,(H2,16,17,18)
InChIKeyVVIARFYNOQTMFW-UHFFFAOYSA-N
XLogP2.49
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.49
H-Bond Donors ≤ 53
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

1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-propylguanidine
CID 111227549
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111227548
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(3-methylbutyl)guanidine
CID 110977187
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-pentylguanidine;hydroiodide
CID 111128620
1-ethyl-3-(3-methylbutyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111790638
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111416289
1-ethyl-3-(3-methylbutyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111790637
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978244
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111986030
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-phenylbutan-2-yl)guanidine;hydroiodide
CID 111991326
2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111942662
1-[(4-chlorophenyl)methyl]-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111130923

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylbutyl)guanidine?
The IUPAC name of 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylbutyl)guanidine (CID 110979475) is 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylbutyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylbutyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylbutyl)guanidine is CCN/C(=N\Cc1cccc(O)c1)NCCC(C)C.
What is the InChIKey of 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylbutyl)guanidine?
The InChIKey is VVIARFYNOQTMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O/c1-4-16-15(17-9-8-12(2)3)18-11-13-6-5-7-14(19)10-13/h5-7,10,12,19H,4,8-9,11H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylbutyl)guanidine?
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylbutyl)guanidine has a molecular weight of 263.38 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylbutyl)guanidine is sourced from PubChem (CID 110979475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).