1-[1-[(4-tert-butylphenyl)methyl]pyrrol-3-yl]ethanol

C17H23NO — CID 79107076

IUPAC1-[1-[(4-tert-butylphenyl)methyl]pyrrol-3-yl]ethanol
SMILESCC(O)c1ccn(Cc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C17H23NO/c1-13(19)15-9-10-18(12-15)11-14-5-7-16(8-6-14)17(2,3)4/h5-10,12-13,19H,11H2,1-4H3
InChIKeyIGKSFFVASKXFGQ-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.89
Rot. Bonds3

About 1-[1-[(4-tert-butylphenyl)methyl]pyrrol-3-yl]ethanol

1-[1-[(4-tert-butylphenyl)methyl]pyrrol-3-yl]ethanol (PubChem CID 79107076) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 1-[1-[(4-tert-butylphenyl)methyl]pyrrol-3-yl]ethanol.

Molecular Properties

Compound Name1-[1-[(4-tert-butylphenyl)methyl]pyrrol-3-yl]ethanol
PubChem CID79107076
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name1-[1-[(4-tert-butylphenyl)methyl]pyrrol-3-yl]ethanol
SMILESCC(O)c1ccn(Cc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C17H23NO/c1-13(19)15-9-10-18(12-15)11-14-5-7-16(8-6-14)17(2,3)4/h5-10,12-13,19H,11H2,1-4H3
InChIKeyIGKSFFVASKXFGQ-UHFFFAOYSA-N
XLogP3.89
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-tert-butylphenyl)methyl]pyrrol-3-yl]ethanol?
The IUPAC name of 1-[1-[(4-tert-butylphenyl)methyl]pyrrol-3-yl]ethanol (CID 79107076) is 1-[1-[(4-tert-butylphenyl)methyl]pyrrol-3-yl]ethanol.
What is the SMILES notation for 1-[1-[(4-tert-butylphenyl)methyl]pyrrol-3-yl]ethanol?
The canonical SMILES for 1-[1-[(4-tert-butylphenyl)methyl]pyrrol-3-yl]ethanol is CC(O)c1ccn(Cc2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 1-[1-[(4-tert-butylphenyl)methyl]pyrrol-3-yl]ethanol?
The InChIKey is IGKSFFVASKXFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-13(19)15-9-10-18(12-15)11-14-5-7-16(8-6-14)17(2,3)4/h5-10,12-13,19H,11H2,1-4H3.
What are the key properties of 1-[1-[(4-tert-butylphenyl)methyl]pyrrol-3-yl]ethanol?
1-[1-[(4-tert-butylphenyl)methyl]pyrrol-3-yl]ethanol has a molecular weight of 257.38 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-tert-butylphenyl)methyl]pyrrol-3-yl]ethanol is sourced from PubChem (CID 79107076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).