[(2S)-2-hydroxypropyl]-(3-methylbutyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium

C21H33N2O+ — CID 7364052

IUPAC[(2S)-2-hydroxypropyl]-(3-methylbutyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
SMILESCc1ccccc1Cn1cccc1C[NH+](CCC(C)C)C[C@H](C)O
InChIInChI=1S/C21H32N2O/c1-17(2)11-13-22(14-19(4)24)16-21-10-7-12-23(21)15-20-9-6-5-8-18(20)3/h5-10,12,17,19,24H,11,13-16H2,1-4H3/p+1/t19-/m0/s1
InChIKeyVPWCYAVEFFUXMG-IBGZPJMESA-O
MW329.51 g/mol
LogP2.66
Rot. Bonds9

About [(2S)-2-hydroxypropyl]-(3-methylbutyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium

[(2S)-2-hydroxypropyl]-(3-methylbutyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium (PubChem CID 7364052) has the molecular formula C21H33N2O+ and a molecular weight of 329.51 g/mol. Its IUPAC name is [(2S)-2-hydroxypropyl]-(3-methylbutyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium.

Molecular Properties

Compound Name[(2S)-2-hydroxypropyl]-(3-methylbutyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
PubChem CID7364052
Molecular FormulaC21H33N2O+
Molecular Weight329.51 g/mol
Exact Mass329.26
IUPAC Name[(2S)-2-hydroxypropyl]-(3-methylbutyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
SMILESCc1ccccc1Cn1cccc1C[NH+](CCC(C)C)C[C@H](C)O
InChIInChI=1S/C21H32N2O/c1-17(2)11-13-22(14-19(4)24)16-21-10-7-12-23(21)15-20-9-6-5-8-18(20)3/h5-10,12,17,19,24H,11,13-16H2,1-4H3/p+1/t19-/m0/s1
InChIKeyVPWCYAVEFFUXMG-IBGZPJMESA-O
XLogP2.66
TPSA29.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.51
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(2S)-2-hydroxypropyl]-(3-methylbutyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium with MolForge

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Related Compounds

[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(3-methylbutyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7288764
[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxybutyl]-(3-methylbutyl)azanium
CID 7205821
[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxypropyl]-(2-methylpropyl)azanium
CID 7231466
[(2S)-2-hydroxy-3-phenoxypropyl]-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7437795
[(2R)-2-hydroxy-3-phenylpropyl]-(2-methoxyethyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7218498
cyclohexylmethyl-[(2R)-2-hydroxypentyl]-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7338138
3-methyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]butan-2-ol
CID 42794839
[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxy-3-methylbutyl]-(3-methylbutyl)azanium
CID 7411933
(2R)-1-[3-methylbutyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 7207225
N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine
CID 66401206
cyclopropyl-[(2-methylphenyl)methyl]-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7232138
(1-benzylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-3-prop-2-ynoxypropyl]-(3-methylbutyl)azanium
CID 7205873

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxypropyl]-(3-methylbutyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium?
The IUPAC name of [(2S)-2-hydroxypropyl]-(3-methylbutyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium (CID 7364052) is [(2S)-2-hydroxypropyl]-(3-methylbutyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium.
What is the SMILES notation for [(2S)-2-hydroxypropyl]-(3-methylbutyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium?
The canonical SMILES for [(2S)-2-hydroxypropyl]-(3-methylbutyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium is Cc1ccccc1Cn1cccc1C[NH+](CCC(C)C)C[C@H](C)O.
What is the InChIKey of [(2S)-2-hydroxypropyl]-(3-methylbutyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium?
The InChIKey is VPWCYAVEFFUXMG-IBGZPJMESA-O. The full InChI is InChI=1S/C21H32N2O/c1-17(2)11-13-22(14-19(4)24)16-21-10-7-12-23(21)15-20-9-6-5-8-18(20)3/h5-10,12,17,19,24H,11,13-16H2,1-4H3/p+1/t19-/m0/s1.
What are the key properties of [(2S)-2-hydroxypropyl]-(3-methylbutyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium?
[(2S)-2-hydroxypropyl]-(3-methylbutyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium has a molecular weight of 329.51 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxypropyl]-(3-methylbutyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium is sourced from PubChem (CID 7364052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).