[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxybutyl]-(3-methylbutyl)azanium

C21H32FN2O+ — CID 7205821

IUPAC[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxybutyl]-(3-methylbutyl)azanium
SMILESCC[C@H](O)C[NH+](CCC(C)C)Cc1cccn1Cc1ccccc1F
InChIInChI=1S/C21H31FN2O/c1-4-20(25)16-23(13-11-17(2)3)15-19-9-7-12-24(19)14-18-8-5-6-10-21(18)22/h5-10,12,17,20,25H,4,11,13-16H2,1-3H3/p+1/t20-/m0/s1
InChIKeyIUJBQIVGLOYVAR-FQEVSTJZSA-O
MW347.50 g/mol
LogP2.88
Rot. Bonds10

About [1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxybutyl]-(3-methylbutyl)azanium

[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxybutyl]-(3-methylbutyl)azanium (PubChem CID 7205821) has the molecular formula C21H32FN2O+ and a molecular weight of 347.50 g/mol. Its IUPAC name is [1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxybutyl]-(3-methylbutyl)azanium.

Molecular Properties

Compound Name[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxybutyl]-(3-methylbutyl)azanium
PubChem CID7205821
Molecular FormulaC21H32FN2O+
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Name[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxybutyl]-(3-methylbutyl)azanium
SMILESCC[C@H](O)C[NH+](CCC(C)C)Cc1cccn1Cc1ccccc1F
InChIInChI=1S/C21H31FN2O/c1-4-20(25)16-23(13-11-17(2)3)15-19-9-7-12-24(19)14-18-8-5-6-10-21(18)22/h5-10,12,17,20,25H,4,11,13-16H2,1-3H3/p+1/t20-/m0/s1
InChIKeyIUJBQIVGLOYVAR-FQEVSTJZSA-O
XLogP2.88
TPSA29.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxypentyl]-(2-methoxyethyl)azanium
CID 7419592
[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxypropyl]-(2-methylpropyl)azanium
CID 7231466
cyclohexylmethyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-[(2S)-2-hydroxybutyl]azanium
CID 7202066
[(2S)-2-hydroxypropyl]-(3-methylbutyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7364052
[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxy-3-methylbutyl]-prop-2-enylazanium
CID 7202074
1-[cyclopropyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]butan-2-ol
CID 42794758
[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-(3-methoxypropyl)azanium
CID 7400455
[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(3-methylbutyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7288764
(2S)-1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 7231467
(1-benzylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-3-prop-2-ynoxypropyl]-(3-methylbutyl)azanium
CID 7205873
[(2S)-2-hydroxy-3-phenoxypropyl]-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7437795
[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxy-3-methylbutyl]-(3-methylbutyl)azanium
CID 7411933

Frequently Asked Questions

What is the IUPAC name of [1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxybutyl]-(3-methylbutyl)azanium?
The IUPAC name of [1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxybutyl]-(3-methylbutyl)azanium (CID 7205821) is [1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxybutyl]-(3-methylbutyl)azanium.
What is the SMILES notation for [1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxybutyl]-(3-methylbutyl)azanium?
The canonical SMILES for [1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxybutyl]-(3-methylbutyl)azanium is CC[C@H](O)C[NH+](CCC(C)C)Cc1cccn1Cc1ccccc1F.
What is the InChIKey of [1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxybutyl]-(3-methylbutyl)azanium?
The InChIKey is IUJBQIVGLOYVAR-FQEVSTJZSA-O. The full InChI is InChI=1S/C21H31FN2O/c1-4-20(25)16-23(13-11-17(2)3)15-19-9-7-12-24(19)14-18-8-5-6-10-21(18)22/h5-10,12,17,20,25H,4,11,13-16H2,1-3H3/p+1/t20-/m0/s1.
What are the key properties of [1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxybutyl]-(3-methylbutyl)azanium?
[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxybutyl]-(3-methylbutyl)azanium has a molecular weight of 347.50 g/mol, XLogP of 2.88, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxybutyl]-(3-methylbutyl)azanium is sourced from PubChem (CID 7205821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).