1-[4-[2-[(2R)-butan-2-yl]phenoxy]butyl]azepan-1-ium

C20H34NO+ — CID 2194726

IUPAC1-[4-[2-[(2R)-butan-2-yl]phenoxy]butyl]azepan-1-ium
SMILESCC[C@@H](C)c1ccccc1OCCCC[NH+]1CCCCCC1
InChIInChI=1S/C20H33NO/c1-3-18(2)19-12-6-7-13-20(19)22-17-11-10-16-21-14-8-4-5-9-15-21/h6-7,12-13,18H,3-5,8-11,14-17H2,1-2H3/p+1/t18-/m1/s1
InChIKeyXVJBQXICCLJXSL-GOSISDBHSA-O
MW304.50 g/mol
LogP3.82
Rot. Bonds8

About 1-[4-[2-[(2R)-butan-2-yl]phenoxy]butyl]azepan-1-ium

1-[4-[2-[(2R)-butan-2-yl]phenoxy]butyl]azepan-1-ium (PubChem CID 2194726) has the molecular formula C20H34NO+ and a molecular weight of 304.50 g/mol. Its IUPAC name is 1-[4-[2-[(2R)-butan-2-yl]phenoxy]butyl]azepan-1-ium.

Molecular Properties

Compound Name1-[4-[2-[(2R)-butan-2-yl]phenoxy]butyl]azepan-1-ium
PubChem CID2194726
Molecular FormulaC20H34NO+
Molecular Weight304.50 g/mol
Exact Mass304.26
IUPAC Name1-[4-[2-[(2R)-butan-2-yl]phenoxy]butyl]azepan-1-ium
SMILESCC[C@@H](C)c1ccccc1OCCCC[NH+]1CCCCCC1
InChIInChI=1S/C20H33NO/c1-3-18(2)19-12-6-7-13-20(19)22-17-11-10-16-21-14-8-4-5-9-15-21/h6-7,12-13,18H,3-5,8-11,14-17H2,1-2H3/p+1/t18-/m1/s1
InChIKeyXVJBQXICCLJXSL-GOSISDBHSA-O
XLogP3.82
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.50
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[4-[2-[(2R)-butan-2-yl]phenoxy]butyl]azepan-1-ium with MolForge

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Related Compounds

1-[4-[2-[(2S)-butan-2-yl]phenoxy]butyl]azepan-1-ium
CID 2194728
1-[3-[2-[(2S)-butan-2-yl]phenoxy]propyl]-4-ethylpiperazine-1,4-diium
CID 2216199
4-[2-[2-[(2R)-butan-2-yl]phenoxy]ethyl]morpholin-4-ium
CID 7381404
(2R)-1-[2-[(2S)-butan-2-yl]phenoxy]-3-piperidin-1-ium-1-ylpropan-2-ol
CID 7025108
1-[5-(2-methoxyphenoxy)pentyl]piperidin-1-ium
CID 2304779
1-[5-(2-methylphenoxy)pentyl]piperidin-1-ium
CID 2057428
4-[2-[(2R)-butan-2-yl]phenoxy]-N,N-diethylbutan-1-amine
CID 2298137
1-(4-naphthalen-1-yloxybutyl)piperidin-1-ium
CID 2057909
2-(2-butan-2-ylphenoxy)ethanolate
CID 164822470
3-[2-[(2S)-butan-2-yl]phenoxy]propyl-cyclopentylazanium
CID 2199598
4-(2-butan-2-ylphenoxy)butan-2-amine
CID 43118978
N-[3-(2-butan-2-ylphenoxy)propyl]butan-1-amine
CID 2923717

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(2R)-butan-2-yl]phenoxy]butyl]azepan-1-ium?
The IUPAC name of 1-[4-[2-[(2R)-butan-2-yl]phenoxy]butyl]azepan-1-ium (CID 2194726) is 1-[4-[2-[(2R)-butan-2-yl]phenoxy]butyl]azepan-1-ium.
What is the SMILES notation for 1-[4-[2-[(2R)-butan-2-yl]phenoxy]butyl]azepan-1-ium?
The canonical SMILES for 1-[4-[2-[(2R)-butan-2-yl]phenoxy]butyl]azepan-1-ium is CC[C@@H](C)c1ccccc1OCCCC[NH+]1CCCCCC1.
What is the InChIKey of 1-[4-[2-[(2R)-butan-2-yl]phenoxy]butyl]azepan-1-ium?
The InChIKey is XVJBQXICCLJXSL-GOSISDBHSA-O. The full InChI is InChI=1S/C20H33NO/c1-3-18(2)19-12-6-7-13-20(19)22-17-11-10-16-21-14-8-4-5-9-15-21/h6-7,12-13,18H,3-5,8-11,14-17H2,1-2H3/p+1/t18-/m1/s1.
What are the key properties of 1-[4-[2-[(2R)-butan-2-yl]phenoxy]butyl]azepan-1-ium?
1-[4-[2-[(2R)-butan-2-yl]phenoxy]butyl]azepan-1-ium has a molecular weight of 304.50 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(2R)-butan-2-yl]phenoxy]butyl]azepan-1-ium is sourced from PubChem (CID 2194726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).