1-[3-(4-fluorophenoxy)propyl]-2-(2-methylpropyl)guanidine

C14H22FN3O — CID 111088227

IUPAC1-[3-(4-fluorophenoxy)propyl]-2-(2-methylpropyl)guanidine
SMILESCC(C)C/N=C(\N)NCCCOc1ccc(F)cc1
InChIInChI=1S/C14H22FN3O/c1-11(2)10-18-14(16)17-8-3-9-19-13-6-4-12(15)5-7-13/h4-7,11H,3,8-10H2,1-2H3,(H3,16,17,18)
InChIKeyKFBLIWQXNQTHOO-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.15
Rot. Bonds7

About 1-[3-(4-fluorophenoxy)propyl]-2-(2-methylpropyl)guanidine

1-[3-(4-fluorophenoxy)propyl]-2-(2-methylpropyl)guanidine (PubChem CID 111088227) has the molecular formula C14H22FN3O and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-[3-(4-fluorophenoxy)propyl]-2-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-[3-(4-fluorophenoxy)propyl]-2-(2-methylpropyl)guanidine
PubChem CID111088227
Molecular FormulaC14H22FN3O
Molecular Weight267.35 g/mol
Exact Mass267.17
IUPAC Name1-[3-(4-fluorophenoxy)propyl]-2-(2-methylpropyl)guanidine
SMILESCC(C)C/N=C(\N)NCCCOc1ccc(F)cc1
InChIInChI=1S/C14H22FN3O/c1-11(2)10-18-14(16)17-8-3-9-19-13-6-4-12(15)5-7-13/h4-7,11H,3,8-10H2,1-2H3,(H3,16,17,18)
InChIKeyKFBLIWQXNQTHOO-UHFFFAOYSA-N
XLogP2.15
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.15
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

2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111088266
2-(3-methylbutyl)-1-[2-(4-methylphenoxy)ethyl]guanidine
CID 111026821
1-[3-(2-methoxyethoxy)propyl]-2-(2-methylpropyl)guanidine
CID 103646279
(2S)-2-amino-N-[2-(4-fluorophenoxy)ethyl]propanamide
CID 82679348
1-[2-(3,5-difluorophenyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 110921193
N-[2-(4-fluorophenoxy)ethyl]-2-methylpropan-1-amine
CID 60685910
1-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine
CID 111025701
1-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111025700
1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474374
ethane;N'-[3-(4-fluorophenoxy)propyl]ethanimidamide
CID 145335762
1-[2-(2-butoxyethoxy)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111821808
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111056482

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenoxy)propyl]-2-(2-methylpropyl)guanidine?
The IUPAC name of 1-[3-(4-fluorophenoxy)propyl]-2-(2-methylpropyl)guanidine (CID 111088227) is 1-[3-(4-fluorophenoxy)propyl]-2-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-[3-(4-fluorophenoxy)propyl]-2-(2-methylpropyl)guanidine?
The canonical SMILES for 1-[3-(4-fluorophenoxy)propyl]-2-(2-methylpropyl)guanidine is CC(C)C/N=C(\N)NCCCOc1ccc(F)cc1.
What is the InChIKey of 1-[3-(4-fluorophenoxy)propyl]-2-(2-methylpropyl)guanidine?
The InChIKey is KFBLIWQXNQTHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O/c1-11(2)10-18-14(16)17-8-3-9-19-13-6-4-12(15)5-7-13/h4-7,11H,3,8-10H2,1-2H3,(H3,16,17,18).
What are the key properties of 1-[3-(4-fluorophenoxy)propyl]-2-(2-methylpropyl)guanidine?
1-[3-(4-fluorophenoxy)propyl]-2-(2-methylpropyl)guanidine has a molecular weight of 267.35 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenoxy)propyl]-2-(2-methylpropyl)guanidine is sourced from PubChem (CID 111088227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).