2-(3-methylbutyl)-1-[2-(4-methylphenyl)ethyl]guanidine

C15H25N3 — CID 111814100

IUPAC2-(3-methylbutyl)-1-[2-(4-methylphenyl)ethyl]guanidine
SMILESCc1ccc(CCN/C(N)=N/CCC(C)C)cc1
InChIInChI=1S/C15H25N3/c1-12(2)8-10-17-15(16)18-11-9-14-6-4-13(3)5-7-14/h4-7,12H,8-11H2,1-3H3,(H3,16,17,18)
InChIKeyHNHSOXRVGBHKKQ-UHFFFAOYSA-N
MW247.39 g/mol
LogP2.49
Rot. Bonds6

About 2-(3-methylbutyl)-1-[2-(4-methylphenyl)ethyl]guanidine

2-(3-methylbutyl)-1-[2-(4-methylphenyl)ethyl]guanidine (PubChem CID 111814100) has the molecular formula C15H25N3 and a molecular weight of 247.39 g/mol. Its IUPAC name is 2-(3-methylbutyl)-1-[2-(4-methylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-(3-methylbutyl)-1-[2-(4-methylphenyl)ethyl]guanidine
PubChem CID111814100
Molecular FormulaC15H25N3
Molecular Weight247.39 g/mol
Exact Mass247.20
IUPAC Name2-(3-methylbutyl)-1-[2-(4-methylphenyl)ethyl]guanidine
SMILESCc1ccc(CCN/C(N)=N/CCC(C)C)cc1
InChIInChI=1S/C15H25N3/c1-12(2)8-10-17-15(16)18-11-9-14-6-4-13(3)5-7-14/h4-7,12H,8-11H2,1-3H3,(H3,16,17,18)
InChIKeyHNHSOXRVGBHKKQ-UHFFFAOYSA-N
XLogP2.49
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.39
LogP ≤ 52.49
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

2-(3-methylbutyl)-1-(2-phenylethyl)guanidine
CID 111022873
2-(3-methylbutyl)-1-[2-(4-methylphenoxy)ethyl]guanidine
CID 111026821
2-(3-methylbutyl)-1-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111039633
1-[2-(4-methylphenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111601681
2-[3-(4-hydroxyphenyl)propyl]-1-(3-methylbutyl)guanidine
CID 111816076
1,2-bis(2-phenylethyl)guanidine
CID 111022877
1-[2-(5-iodothiophen-2-yl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 111098704
1-[2-(5-chlorothiophen-2-yl)ethyl]-2-(3-methylbutyl)guanidine
CID 111072263
2-(3-ethoxy-4-methylpentyl)-1-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111542698
1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-(3-methylbutyl)guanidine
CID 111752434
2-[3-[4-(dimethylamino)phenyl]propyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111067831
2-(3-methylbutyl)-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111817275

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-1-[2-(4-methylphenyl)ethyl]guanidine?
The IUPAC name of 2-(3-methylbutyl)-1-[2-(4-methylphenyl)ethyl]guanidine (CID 111814100) is 2-(3-methylbutyl)-1-[2-(4-methylphenyl)ethyl]guanidine.
What is the SMILES notation for 2-(3-methylbutyl)-1-[2-(4-methylphenyl)ethyl]guanidine?
The canonical SMILES for 2-(3-methylbutyl)-1-[2-(4-methylphenyl)ethyl]guanidine is Cc1ccc(CCN/C(N)=N/CCC(C)C)cc1.
What is the InChIKey of 2-(3-methylbutyl)-1-[2-(4-methylphenyl)ethyl]guanidine?
The InChIKey is HNHSOXRVGBHKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3/c1-12(2)8-10-17-15(16)18-11-9-14-6-4-13(3)5-7-14/h4-7,12H,8-11H2,1-3H3,(H3,16,17,18).
What are the key properties of 2-(3-methylbutyl)-1-[2-(4-methylphenyl)ethyl]guanidine?
2-(3-methylbutyl)-1-[2-(4-methylphenyl)ethyl]guanidine has a molecular weight of 247.39 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-1-[2-(4-methylphenyl)ethyl]guanidine is sourced from PubChem (CID 111814100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).