1-(4-butan-2-ylphenyl)-2-ethylguanidine

C13H21N3 — CID 111023947

IUPAC1-(4-butan-2-ylphenyl)-2-ethylguanidine
SMILESCC/N=C(\N)Nc1ccc(C(C)CC)cc1
InChIInChI=1S/C13H21N3/c1-4-10(3)11-6-8-12(9-7-11)16-13(14)15-5-2/h6-10H,4-5H2,1-3H3,(H3,14,15,16)
InChIKeyVQLGUIWUBXDMNB-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.95
Rot. Bonds4

About 1-(4-butan-2-ylphenyl)-2-ethylguanidine

1-(4-butan-2-ylphenyl)-2-ethylguanidine (PubChem CID 111023947) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-2-ethylguanidine.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-2-ethylguanidine
PubChem CID111023947
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name1-(4-butan-2-ylphenyl)-2-ethylguanidine
SMILESCC/N=C(\N)Nc1ccc(C(C)CC)cc1
InChIInChI=1S/C13H21N3/c1-4-10(3)11-6-8-12(9-7-11)16-13(14)15-5-2/h6-10H,4-5H2,1-3H3,(H3,14,15,16)
InChIKeyVQLGUIWUBXDMNB-UHFFFAOYSA-N
XLogP2.95
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-(4-butan-2-ylphenyl)-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023000
1-(4-butan-2-ylphenyl)-2-prop-2-ynylguanidine;hydroiodide
CID 111031547
N-[4-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]phenyl]acetamide
CID 111086193
1-(4-butan-2-ylphenyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111088612
1-(4-butan-2-ylphenyl)-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
CID 111058194
1-(4-butan-2-ylphenyl)-2-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111822740
1-(4-butan-2-ylphenyl)-2-(5-methoxypentyl)guanidine;hydroiodide
CID 111087548
1-(4-butan-2-ylphenyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111070216
N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111094948
1-(4-butan-2-ylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111065253
1-(4-butan-2-ylphenyl)-2-(2-tert-butylsulfinylethyl)guanidine;hydroiodide
CID 111811503
1-(4-butan-2-ylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]guanidine;hydroiodide
CID 120603191

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-2-ethylguanidine?
The IUPAC name of 1-(4-butan-2-ylphenyl)-2-ethylguanidine (CID 111023947) is 1-(4-butan-2-ylphenyl)-2-ethylguanidine.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-2-ethylguanidine?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-2-ethylguanidine is CC/N=C(\N)Nc1ccc(C(C)CC)cc1.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-2-ethylguanidine?
The InChIKey is VQLGUIWUBXDMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3/c1-4-10(3)11-6-8-12(9-7-11)16-13(14)15-5-2/h6-10H,4-5H2,1-3H3,(H3,14,15,16).
What are the key properties of 1-(4-butan-2-ylphenyl)-2-ethylguanidine?
1-(4-butan-2-ylphenyl)-2-ethylguanidine has a molecular weight of 219.33 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-2-ethylguanidine is sourced from PubChem (CID 111023947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).