2-(4,4-dimethylpentyl)-1-(3-methoxyphenyl)guanidine

C15H25N3O — CID 111818232

IUPAC2-(4,4-dimethylpentyl)-1-(3-methoxyphenyl)guanidine
SMILESCOc1cccc(N/C(N)=N/CCCC(C)(C)C)c1
InChIInChI=1S/C15H25N3O/c1-15(2,3)9-6-10-17-14(16)18-12-7-5-8-13(11-12)19-4/h5,7-8,11H,6,9-10H2,1-4H3,(H3,16,17,18)
InChIKeyUPANSGVVIPZBOD-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.25
Rot. Bonds5

About 2-(4,4-dimethylpentyl)-1-(3-methoxyphenyl)guanidine

2-(4,4-dimethylpentyl)-1-(3-methoxyphenyl)guanidine (PubChem CID 111818232) has the molecular formula C15H25N3O and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-(4,4-dimethylpentyl)-1-(3-methoxyphenyl)guanidine.

Molecular Properties

Compound Name2-(4,4-dimethylpentyl)-1-(3-methoxyphenyl)guanidine
PubChem CID111818232
Molecular FormulaC15H25N3O
Molecular Weight263.38 g/mol
Exact Mass263.20
IUPAC Name2-(4,4-dimethylpentyl)-1-(3-methoxyphenyl)guanidine
SMILESCOc1cccc(N/C(N)=N/CCCC(C)(C)C)c1
InChIInChI=1S/C15H25N3O/c1-15(2,3)9-6-10-17-14(16)18-12-7-5-8-13(11-12)19-4/h5,7-8,11H,6,9-10H2,1-4H3,(H3,16,17,18)
InChIKeyUPANSGVVIPZBOD-UHFFFAOYSA-N
XLogP3.25
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(3-methoxyphenyl)-2-pentylguanidine;hydroiodide
CID 111022589
1-(3-methoxyphenyl)-2-[4-(4-methoxyphenyl)butyl]guanidine
CID 111975479
1-(3-methoxyphenyl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034741
2-[2-(4-tert-butylphenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111032367
1-(3-methoxyphenyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111023053
1-(3-methoxyphenyl)-2-(3-morpholin-4-ylpropyl)guanidine
CID 111023497
2-[2-(3,5-difluorophenyl)ethyl]-1-(3-methoxyphenyl)guanidine
CID 111090273
2-[2-(2-butoxyethoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111821840
2-[3-(N-ethylanilino)propyl]-1-(3-methoxyphenyl)guanidine
CID 111035137
2-[2-(2-tert-butylphenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111807687
1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)ethyl]guanidine
CID 111031972
2-[2-[di(propan-2-yl)amino]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111026259

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylpentyl)-1-(3-methoxyphenyl)guanidine?
The IUPAC name of 2-(4,4-dimethylpentyl)-1-(3-methoxyphenyl)guanidine (CID 111818232) is 2-(4,4-dimethylpentyl)-1-(3-methoxyphenyl)guanidine.
What is the SMILES notation for 2-(4,4-dimethylpentyl)-1-(3-methoxyphenyl)guanidine?
The canonical SMILES for 2-(4,4-dimethylpentyl)-1-(3-methoxyphenyl)guanidine is COc1cccc(N/C(N)=N/CCCC(C)(C)C)c1.
What is the InChIKey of 2-(4,4-dimethylpentyl)-1-(3-methoxyphenyl)guanidine?
The InChIKey is UPANSGVVIPZBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O/c1-15(2,3)9-6-10-17-14(16)18-12-7-5-8-13(11-12)19-4/h5,7-8,11H,6,9-10H2,1-4H3,(H3,16,17,18).
What are the key properties of 2-(4,4-dimethylpentyl)-1-(3-methoxyphenyl)guanidine?
2-(4,4-dimethylpentyl)-1-(3-methoxyphenyl)guanidine has a molecular weight of 263.38 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylpentyl)-1-(3-methoxyphenyl)guanidine is sourced from PubChem (CID 111818232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).