3-[2-[(2S)-butan-2-yl]phenoxy]propyl-cyclopentylazanium

C18H30NO+ — CID 2199598

IUPAC3-[2-[(2S)-butan-2-yl]phenoxy]propyl-cyclopentylazanium
SMILESCC[C@H](C)c1ccccc1OCCC[NH2+]C1CCCC1
InChIInChI=1S/C18H29NO/c1-3-15(2)17-11-6-7-12-18(17)20-14-8-13-19-16-9-4-5-10-16/h6-7,11-12,15-16,19H,3-5,8-10,13-14H2,1-2H3/p+1/t15-/m0/s1
InChIKeyAWILWAIEQYZUEQ-HNNXBMFYSA-O
MW276.44 g/mol
LogP3.47
Rot. Bonds8

About 3-[2-[(2S)-butan-2-yl]phenoxy]propyl-cyclopentylazanium

3-[2-[(2S)-butan-2-yl]phenoxy]propyl-cyclopentylazanium (PubChem CID 2199598) has the molecular formula C18H30NO+ and a molecular weight of 276.44 g/mol. Its IUPAC name is 3-[2-[(2S)-butan-2-yl]phenoxy]propyl-cyclopentylazanium.

Molecular Properties

Compound Name3-[2-[(2S)-butan-2-yl]phenoxy]propyl-cyclopentylazanium
PubChem CID2199598
Molecular FormulaC18H30NO+
Molecular Weight276.44 g/mol
Exact Mass276.23
IUPAC Name3-[2-[(2S)-butan-2-yl]phenoxy]propyl-cyclopentylazanium
SMILESCC[C@H](C)c1ccccc1OCCC[NH2+]C1CCCC1
InChIInChI=1S/C18H29NO/c1-3-15(2)17-11-6-7-12-18(17)20-14-8-13-19-16-9-4-5-10-16/h6-7,11-12,15-16,19H,3-5,8-10,13-14H2,1-2H3/p+1/t15-/m0/s1
InChIKeyAWILWAIEQYZUEQ-HNNXBMFYSA-O
XLogP3.47
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.44
LogP ≤ 53.47
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

[(2R)-3-[2-[(2R)-butan-2-yl]phenoxy]-2-hydroxypropyl]-cyclopentylazanium
CID 7187890
2-(2-butan-2-ylphenoxy)ethanolate
CID 164822470
1-[4-(2-butan-2-ylphenoxy)butyl]-4-methylpiperidine
CID 2924362
1-[4-[2-[(2R)-butan-2-yl]phenoxy]butyl]azepan-1-ium
CID 2194726
1-[4-[2-[(2S)-butan-2-yl]phenoxy]butyl]azepan-1-ium
CID 2194728
2-[2-[2-[(2S)-butan-2-yl]phenoxy]ethoxy]ethyl-(3-methoxypropyl)azanium
CID 7381522
4-(2-butan-2-ylphenoxy)butan-2-amine
CID 43118978
N-[3-(2-butan-2-ylphenoxy)propyl]butan-1-amine
CID 2923717
4-[2-[(2R)-butan-2-yl]phenoxy]-N,N-diethylbutan-1-amine
CID 2298137
N-[3-[2-[(2R)-butan-2-yl]phenoxy]propyl]butan-1-amine
CID 2299738
4-(2-butan-2-ylphenoxy)butanimidamide
CID 24708154
1-[3-[2-[(2S)-butan-2-yl]phenoxy]propyl]-4-ethylpiperazine-1,4-diium
CID 2216199

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S)-butan-2-yl]phenoxy]propyl-cyclopentylazanium?
The IUPAC name of 3-[2-[(2S)-butan-2-yl]phenoxy]propyl-cyclopentylazanium (CID 2199598) is 3-[2-[(2S)-butan-2-yl]phenoxy]propyl-cyclopentylazanium.
What is the SMILES notation for 3-[2-[(2S)-butan-2-yl]phenoxy]propyl-cyclopentylazanium?
The canonical SMILES for 3-[2-[(2S)-butan-2-yl]phenoxy]propyl-cyclopentylazanium is CC[C@H](C)c1ccccc1OCCC[NH2+]C1CCCC1.
What is the InChIKey of 3-[2-[(2S)-butan-2-yl]phenoxy]propyl-cyclopentylazanium?
The InChIKey is AWILWAIEQYZUEQ-HNNXBMFYSA-O. The full InChI is InChI=1S/C18H29NO/c1-3-15(2)17-11-6-7-12-18(17)20-14-8-13-19-16-9-4-5-10-16/h6-7,11-12,15-16,19H,3-5,8-10,13-14H2,1-2H3/p+1/t15-/m0/s1.
What are the key properties of 3-[2-[(2S)-butan-2-yl]phenoxy]propyl-cyclopentylazanium?
3-[2-[(2S)-butan-2-yl]phenoxy]propyl-cyclopentylazanium has a molecular weight of 276.44 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S)-butan-2-yl]phenoxy]propyl-cyclopentylazanium is sourced from PubChem (CID 2199598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).