cyclopentyl-[3-(4-phenylmethoxyphenoxy)propyl]azanium

C21H28NO2+ — CID 2199113

IUPACcyclopentyl-[3-(4-phenylmethoxyphenoxy)propyl]azanium
SMILESc1ccc(COc2ccc(OCCC[NH2+]C3CCCC3)cc2)cc1
InChIInChI=1S/C21H27NO2/c1-2-7-18(8-3-1)17-24-21-13-11-20(12-14-21)23-16-6-15-22-19-9-4-5-10-19/h1-3,7-8,11-14,19,22H,4-6,9-10,15-17H2/p+1
InChIKeyZUGPSGKUGNCHML-UHFFFAOYSA-O
MW326.46 g/mol
LogP3.54
Rot. Bonds9

About cyclopentyl-[3-(4-phenylmethoxyphenoxy)propyl]azanium

cyclopentyl-[3-(4-phenylmethoxyphenoxy)propyl]azanium (PubChem CID 2199113) has the molecular formula C21H28NO2+ and a molecular weight of 326.46 g/mol. Its IUPAC name is cyclopentyl-[3-(4-phenylmethoxyphenoxy)propyl]azanium.

Molecular Properties

Compound Namecyclopentyl-[3-(4-phenylmethoxyphenoxy)propyl]azanium
PubChem CID2199113
Molecular FormulaC21H28NO2+
Molecular Weight326.46 g/mol
Exact Mass326.21
IUPAC Namecyclopentyl-[3-(4-phenylmethoxyphenoxy)propyl]azanium
SMILESc1ccc(COc2ccc(OCCC[NH2+]C3CCCC3)cc2)cc1
InChIInChI=1S/C21H27NO2/c1-2-7-18(8-3-1)17-24-21-13-11-20(12-14-21)23-16-6-15-22-19-9-4-5-10-19/h1-3,7-8,11-14,19,22H,4-6,9-10,15-17H2/p+1
InChIKeyZUGPSGKUGNCHML-UHFFFAOYSA-O
XLogP3.54
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-cyclopentyloxyethoxy)-4-phenylmethoxybenzene
CID 13187522
1-phenylmethoxy-4-[9-(4-phenylmethoxyphenoxy)nonoxy]benzene
CID 43835980
4-(4-chlorophenoxy)butyl-cyclohexylazanium
CID 2194993
N-methyl-N-[7-(4-phenylmethoxyphenoxy)heptyl]cyclohexanamine
CID 54113612
3-methoxypropyl-[4-(4-phenylmethoxyphenoxy)butyl]azanium
CID 7381462
N-[2-[2-[4-[(4-phenylmethoxyphenyl)methoxy]phenoxy]ethoxy]ethyl]cyclopentanamine
CID 171349576
N-[(4-phenylmethoxyphenyl)methyl]cyclooctanamine
CID 4723001
1-phenylmethoxy-4-propoxybenzene
CID 10728874
8-(4-phenylmethoxyphenoxy)octan-1-amine
CID 16720538
8-(4-phenylmethoxyphenoxy)octylazanium
CID 142204754
1-(8-bromooctoxy)-4-phenylmethoxybenzene
CID 86051798
cyclopentyl-[2-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]oxy]ethyl]azanium chloride
CID 172719983

Frequently Asked Questions

What is the IUPAC name of cyclopentyl-[3-(4-phenylmethoxyphenoxy)propyl]azanium?
The IUPAC name of cyclopentyl-[3-(4-phenylmethoxyphenoxy)propyl]azanium (CID 2199113) is cyclopentyl-[3-(4-phenylmethoxyphenoxy)propyl]azanium.
What is the SMILES notation for cyclopentyl-[3-(4-phenylmethoxyphenoxy)propyl]azanium?
The canonical SMILES for cyclopentyl-[3-(4-phenylmethoxyphenoxy)propyl]azanium is c1ccc(COc2ccc(OCCC[NH2+]C3CCCC3)cc2)cc1.
What is the InChIKey of cyclopentyl-[3-(4-phenylmethoxyphenoxy)propyl]azanium?
The InChIKey is ZUGPSGKUGNCHML-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27NO2/c1-2-7-18(8-3-1)17-24-21-13-11-20(12-14-21)23-16-6-15-22-19-9-4-5-10-19/h1-3,7-8,11-14,19,22H,4-6,9-10,15-17H2/p+1.
What are the key properties of cyclopentyl-[3-(4-phenylmethoxyphenoxy)propyl]azanium?
cyclopentyl-[3-(4-phenylmethoxyphenoxy)propyl]azanium has a molecular weight of 326.46 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl-[3-(4-phenylmethoxyphenoxy)propyl]azanium is sourced from PubChem (CID 2199113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).