1-hexyl-2-[3-(4-hydroxyphenyl)propyl]guanidine

C16H27N3O — CID 111816114

IUPAC1-hexyl-2-[3-(4-hydroxyphenyl)propyl]guanidine
SMILESCCCCCCN/C(N)=N/CCCc1ccc(O)cc1
InChIInChI=1S/C16H27N3O/c1-2-3-4-5-12-18-16(17)19-13-6-7-14-8-10-15(20)11-9-14/h8-11,20H,2-7,12-13H2,1H3,(H3,17,18,19)
InChIKeyPBPSXWPDLCEUNX-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.81
Rot. Bonds9

About 1-hexyl-2-[3-(4-hydroxyphenyl)propyl]guanidine

1-hexyl-2-[3-(4-hydroxyphenyl)propyl]guanidine (PubChem CID 111816114) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-hexyl-2-[3-(4-hydroxyphenyl)propyl]guanidine.

Molecular Properties

Compound Name1-hexyl-2-[3-(4-hydroxyphenyl)propyl]guanidine
PubChem CID111816114
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1-hexyl-2-[3-(4-hydroxyphenyl)propyl]guanidine
SMILESCCCCCCN/C(N)=N/CCCc1ccc(O)cc1
InChIInChI=1S/C16H27N3O/c1-2-3-4-5-12-18-16(17)19-13-6-7-14-8-10-15(20)11-9-14/h8-11,20H,2-7,12-13H2,1H3,(H3,17,18,19)
InChIKeyPBPSXWPDLCEUNX-UHFFFAOYSA-N
XLogP2.81
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.81
H-Bond Donors ≤ 53
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

2-[3-(4-hydroxyphenyl)propyl]-1-(3-methylbutyl)guanidine
CID 111816076
2-hexyl-1-(2-phenylethyl)guanidine
CID 111022881
2-octyl-1-(2-phenylethyl)guanidine
CID 10903026
1-[3-(4-hydroxyphenyl)propyl]-3-tridecylurea
CID 19597044
1-decyl-3-[10-(4-hydroxyphenyl)decyl]urea
CID 18183954
N-dodecyl-N'-[3-(4-hydroxyphenyl)propyl]oxamide
CID 19597062
1-[3-(4-hydroxyphenyl)propyl]-3-tetradecylurea
CID 19597070
1-hexadecyl-3-[3-(4-hydroxyphenyl)propyl]urea
CID 19597093
2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111024273
2-[3-(4-hydroxyphenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111816056
2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111024272
2-(3-hydroxypropyl)-1-octylguanidine;hydroiodide
CID 111023661

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2-[3-(4-hydroxyphenyl)propyl]guanidine?
The IUPAC name of 1-hexyl-2-[3-(4-hydroxyphenyl)propyl]guanidine (CID 111816114) is 1-hexyl-2-[3-(4-hydroxyphenyl)propyl]guanidine.
What is the SMILES notation for 1-hexyl-2-[3-(4-hydroxyphenyl)propyl]guanidine?
The canonical SMILES for 1-hexyl-2-[3-(4-hydroxyphenyl)propyl]guanidine is CCCCCCN/C(N)=N/CCCc1ccc(O)cc1.
What is the InChIKey of 1-hexyl-2-[3-(4-hydroxyphenyl)propyl]guanidine?
The InChIKey is PBPSXWPDLCEUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-2-3-4-5-12-18-16(17)19-13-6-7-14-8-10-15(20)11-9-14/h8-11,20H,2-7,12-13H2,1H3,(H3,17,18,19).
What are the key properties of 1-hexyl-2-[3-(4-hydroxyphenyl)propyl]guanidine?
1-hexyl-2-[3-(4-hydroxyphenyl)propyl]guanidine has a molecular weight of 277.41 g/mol, XLogP of 2.81, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-[3-(4-hydroxyphenyl)propyl]guanidine is sourced from PubChem (CID 111816114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).