3-[2-(4-tert-butylphenyl)-5-[(dimethylamino)methyl]-3H-pyrrol-3-yl]phenol

C23H28N2O — CID 25001120

IUPAC3-[2-(4-tert-butylphenyl)-5-[(dimethylamino)methyl]-3H-pyrrol-3-yl]phenol
SMILESCN(C)CC1=CC(c2cccc(O)c2)C(c2ccc(C(C)(C)C)cc2)=N1
InChIInChI=1S/C23H28N2O/c1-23(2,3)18-11-9-16(10-12-18)22-21(14-19(24-22)15-25(4)5)17-7-6-8-20(26)13-17/h6-14,21,26H,15H2,1-5H3
InChIKeyBNECAGURMHQMQX-UHFFFAOYSA-N
MW348.49 g/mol
LogP4.72
Rot. Bonds4

About 3-[2-(4-tert-butylphenyl)-5-[(dimethylamino)methyl]-3H-pyrrol-3-yl]phenol

3-[2-(4-tert-butylphenyl)-5-[(dimethylamino)methyl]-3H-pyrrol-3-yl]phenol (PubChem CID 25001120) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is 3-[2-(4-tert-butylphenyl)-5-[(dimethylamino)methyl]-3H-pyrrol-3-yl]phenol.

Molecular Properties

Compound Name3-[2-(4-tert-butylphenyl)-5-[(dimethylamino)methyl]-3H-pyrrol-3-yl]phenol
PubChem CID25001120
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC Name3-[2-(4-tert-butylphenyl)-5-[(dimethylamino)methyl]-3H-pyrrol-3-yl]phenol
SMILESCN(C)CC1=CC(c2cccc(O)c2)C(c2ccc(C(C)(C)C)cc2)=N1
InChIInChI=1S/C23H28N2O/c1-23(2,3)18-11-9-16(10-12-18)22-21(14-19(24-22)15-25(4)5)17-7-6-8-20(26)13-17/h6-14,21,26H,15H2,1-5H3
InChIKeyBNECAGURMHQMQX-UHFFFAOYSA-N
XLogP4.72
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-tert-butylphenyl)-5-[(dimethylamino)methyl]-3H-pyrrol-3-yl]phenol?
The IUPAC name of 3-[2-(4-tert-butylphenyl)-5-[(dimethylamino)methyl]-3H-pyrrol-3-yl]phenol (CID 25001120) is 3-[2-(4-tert-butylphenyl)-5-[(dimethylamino)methyl]-3H-pyrrol-3-yl]phenol.
What is the SMILES notation for 3-[2-(4-tert-butylphenyl)-5-[(dimethylamino)methyl]-3H-pyrrol-3-yl]phenol?
The canonical SMILES for 3-[2-(4-tert-butylphenyl)-5-[(dimethylamino)methyl]-3H-pyrrol-3-yl]phenol is CN(C)CC1=CC(c2cccc(O)c2)C(c2ccc(C(C)(C)C)cc2)=N1.
What is the InChIKey of 3-[2-(4-tert-butylphenyl)-5-[(dimethylamino)methyl]-3H-pyrrol-3-yl]phenol?
The InChIKey is BNECAGURMHQMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O/c1-23(2,3)18-11-9-16(10-12-18)22-21(14-19(24-22)15-25(4)5)17-7-6-8-20(26)13-17/h6-14,21,26H,15H2,1-5H3.
What are the key properties of 3-[2-(4-tert-butylphenyl)-5-[(dimethylamino)methyl]-3H-pyrrol-3-yl]phenol?
3-[2-(4-tert-butylphenyl)-5-[(dimethylamino)methyl]-3H-pyrrol-3-yl]phenol has a molecular weight of 348.49 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-tert-butylphenyl)-5-[(dimethylamino)methyl]-3H-pyrrol-3-yl]phenol is sourced from PubChem (CID 25001120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).