[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methanol

C16H21NO — CID 66398893

IUPAC[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methanol
SMILESCC(C)(C)c1ccc(Cn2cccc2CO)cc1
InChIInChI=1S/C16H21NO/c1-16(2,3)14-8-6-13(7-9-14)11-17-10-4-5-15(17)12-18/h4-10,18H,11-12H2,1-3H3
InChIKeyJUMLRUQDFPKYHE-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.33
Rot. Bonds3

About [1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methanol

[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methanol (PubChem CID 66398893) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is [1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methanol.

Molecular Properties

Compound Name[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methanol
PubChem CID66398893
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methanol
SMILESCC(C)(C)c1ccc(Cn2cccc2CO)cc1
InChIInChI=1S/C16H21NO/c1-16(2,3)14-8-6-13(7-9-14)11-17-10-4-5-15(17)12-18/h4-10,18H,11-12H2,1-3H3
InChIKeyJUMLRUQDFPKYHE-UHFFFAOYSA-N
XLogP3.33
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(1-hydroxy-2-methylpropan-2-yl)-(2-methoxyethyl)azanium
CID 7356076
2-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methoxypropyl)amino]-2-methylpropan-1-ol
CID 7265329
(2S)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-3-methylbutan-2-ol
CID 7411937
[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxy-3-methylbutyl]-(3-methylbutyl)azanium
CID 7411933
1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-methoxypropan-2-ol
CID 42794817
1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]pentan-2-ol
CID 42794821
1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]pentan-2-ol
CID 46128305
1-[benzyl-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol
CID 42794802
[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxypentyl]-(3-methoxypropyl)azanium
CID 7419748
4-tert-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide
CID 3453162
1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methoxypropyl)amino]pentan-2-ol
CID 42794831
(2R)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-3-methylbutan-2-yl]amino]-3-prop-2-enoxypropan-2-ol
CID 98623099

Frequently Asked Questions

What is the IUPAC name of [1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methanol?
The IUPAC name of [1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methanol (CID 66398893) is [1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methanol.
What is the SMILES notation for [1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methanol?
The canonical SMILES for [1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methanol is CC(C)(C)c1ccc(Cn2cccc2CO)cc1.
What is the InChIKey of [1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methanol?
The InChIKey is JUMLRUQDFPKYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-16(2,3)14-8-6-13(7-9-14)11-17-10-4-5-15(17)12-18/h4-10,18H,11-12H2,1-3H3.
What are the key properties of [1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methanol?
[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methanol has a molecular weight of 243.35 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methanol is sourced from PubChem (CID 66398893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).