3-ethoxypropyl-[(4-fluorophenyl)methyl]azanium

C12H19FNO+ — CID 5194706

IUPAC3-ethoxypropyl-[(4-fluorophenyl)methyl]azanium
SMILESCCOCCC[NH2+]Cc1ccc(F)cc1
InChIInChI=1S/C12H18FNO/c1-2-15-9-3-8-14-10-11-4-6-12(13)7-5-11/h4-7,14H,2-3,8-10H2,1H3/p+1
InChIKeyHGLNAHAPYWCNJL-UHFFFAOYSA-O
MW212.29 g/mol
LogP1.32
Rot. Bonds7

About 3-ethoxypropyl-[(4-fluorophenyl)methyl]azanium

3-ethoxypropyl-[(4-fluorophenyl)methyl]azanium (PubChem CID 5194706) has the molecular formula C12H19FNO+ and a molecular weight of 212.29 g/mol. Its IUPAC name is 3-ethoxypropyl-[(4-fluorophenyl)methyl]azanium.

Molecular Properties

Compound Name3-ethoxypropyl-[(4-fluorophenyl)methyl]azanium
PubChem CID5194706
Molecular FormulaC12H19FNO+
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name3-ethoxypropyl-[(4-fluorophenyl)methyl]azanium
SMILESCCOCCC[NH2+]Cc1ccc(F)cc1
InChIInChI=1S/C12H18FNO/c1-2-15-9-3-8-14-10-11-4-6-12(13)7-5-11/h4-7,14H,2-3,8-10H2,1H3/p+1
InChIKeyHGLNAHAPYWCNJL-UHFFFAOYSA-O
XLogP1.32
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4-bromophenyl)methyl-(3-ethoxypropyl)azanium
CID 7951677
[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl-(3-ethoxypropyl)azanium
CID 2219244
2-(4-fluorophenyl)ethyl-[(4-fluorophenyl)methyl]azanium
CID 7320387
N-tert-butyl-5-ethoxy-2-[(4-fluorophenyl)methyl]pentan-1-amine
CID 65180744
[(3R)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium
CID 7714694
1-(2-chloro-4-ethoxybutyl)-4-fluorobenzene
CID 63015899
1-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine
CID 111025701
1-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111025700
butyl-[4-(4-fluorophenoxy)butyl]azanium
CID 2249066
1-(4-ethoxybutyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111231766
1-amino-3-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine
CID 116512385
1-(4-ethoxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111231368

Frequently Asked Questions

What is the IUPAC name of 3-ethoxypropyl-[(4-fluorophenyl)methyl]azanium?
The IUPAC name of 3-ethoxypropyl-[(4-fluorophenyl)methyl]azanium (CID 5194706) is 3-ethoxypropyl-[(4-fluorophenyl)methyl]azanium.
What is the SMILES notation for 3-ethoxypropyl-[(4-fluorophenyl)methyl]azanium?
The canonical SMILES for 3-ethoxypropyl-[(4-fluorophenyl)methyl]azanium is CCOCCC[NH2+]Cc1ccc(F)cc1.
What is the InChIKey of 3-ethoxypropyl-[(4-fluorophenyl)methyl]azanium?
The InChIKey is HGLNAHAPYWCNJL-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H18FNO/c1-2-15-9-3-8-14-10-11-4-6-12(13)7-5-11/h4-7,14H,2-3,8-10H2,1H3/p+1.
What are the key properties of 3-ethoxypropyl-[(4-fluorophenyl)methyl]azanium?
3-ethoxypropyl-[(4-fluorophenyl)methyl]azanium has a molecular weight of 212.29 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxypropyl-[(4-fluorophenyl)methyl]azanium is sourced from PubChem (CID 5194706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).