2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-hexylguanidine

C14H22FN3O — CID 111817114

IUPAC2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-hexylguanidine
SMILESCCCCCCN/C(N)=N/Cc1ccc(O)c(F)c1
InChIInChI=1S/C14H22FN3O/c1-2-3-4-5-8-17-14(16)18-10-11-6-7-13(19)12(15)9-11/h6-7,9,19H,2-5,8,10H2,1H3,(H3,16,17,18)
InChIKeyUDPAYGQHPMKDTA-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.52
Rot. Bonds7

About 2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-hexylguanidine

2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-hexylguanidine (PubChem CID 111817114) has the molecular formula C14H22FN3O and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-hexylguanidine.

Molecular Properties

Compound Name2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-hexylguanidine
PubChem CID111817114
Molecular FormulaC14H22FN3O
Molecular Weight267.35 g/mol
Exact Mass267.17
IUPAC Name2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-hexylguanidine
SMILESCCCCCCN/C(N)=N/Cc1ccc(O)c(F)c1
InChIInChI=1S/C14H22FN3O/c1-2-3-4-5-8-17-14(16)18-10-11-6-7-13(19)12(15)9-11/h6-7,9,19H,2-5,8,10H2,1H3,(H3,16,17,18)
InChIKeyUDPAYGQHPMKDTA-UHFFFAOYSA-N
XLogP2.52
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.52
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'}

Analyze 2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-hexylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-fluoro-4-methylphenyl)methyl]-1-hexylguanidine
CID 111037720
1-butyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111037700
2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111817088
2-[[4-(dimethylamino)phenyl]methyl]-1-hexylguanidine
CID 111033144
2-[(4-nitrophenyl)methyl]-1-octylguanidine;hydroiodide
CID 111064821
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-propylguanidine
CID 111087369
2-[(3-cyanophenyl)methyl]-1-hexylguanidine
CID 111052214
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111794038
1-(2,6-diethylphenyl)-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine
CID 111817018
2-[(5-cyano-2-fluorophenyl)methyl]-1-hexylguanidine
CID 111821587
1-octyl-2-(pyridin-3-ylmethyl)guanidine
CID 111023328
1-(3,5-dimethylphenyl)-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 75424535

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-hexylguanidine?
The IUPAC name of 2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-hexylguanidine (CID 111817114) is 2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-hexylguanidine.
What is the SMILES notation for 2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-hexylguanidine?
The canonical SMILES for 2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-hexylguanidine is CCCCCCN/C(N)=N/Cc1ccc(O)c(F)c1.
What is the InChIKey of 2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-hexylguanidine?
The InChIKey is UDPAYGQHPMKDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O/c1-2-3-4-5-8-17-14(16)18-10-11-6-7-13(19)12(15)9-11/h6-7,9,19H,2-5,8,10H2,1H3,(H3,16,17,18).
What are the key properties of 2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-hexylguanidine?
2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-hexylguanidine has a molecular weight of 267.35 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-hexylguanidine is sourced from PubChem (CID 111817114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).