2-[(4-methylphenyl)methyl]-2-(1H-pyrrol-2-yl)butane-1,4-diol

C16H21NO2 — CID 57310289

IUPAC2-[(4-methylphenyl)methyl]-2-(1H-pyrrol-2-yl)butane-1,4-diol
SMILESCc1ccc(CC(CO)(CCO)c2ccc[nH]2)cc1
InChIInChI=1S/C16H21NO2/c1-13-4-6-14(7-5-13)11-16(12-19,8-10-18)15-3-2-9-17-15/h2-7,9,17-19H,8,10-12H2,1H3
InChIKeyPTYOTNWKZWAZIA-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.18
Rot. Bonds6

About 2-[(4-methylphenyl)methyl]-2-(1H-pyrrol-2-yl)butane-1,4-diol

2-[(4-methylphenyl)methyl]-2-(1H-pyrrol-2-yl)butane-1,4-diol (PubChem CID 57310289) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-2-(1H-pyrrol-2-yl)butane-1,4-diol.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-2-(1H-pyrrol-2-yl)butane-1,4-diol
PubChem CID57310289
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name2-[(4-methylphenyl)methyl]-2-(1H-pyrrol-2-yl)butane-1,4-diol
SMILESCc1ccc(CC(CO)(CCO)c2ccc[nH]2)cc1
InChIInChI=1S/C16H21NO2/c1-13-4-6-14(7-5-13)11-16(12-19,8-10-18)15-3-2-9-17-15/h2-7,9,17-19H,8,10-12H2,1H3
InChIKeyPTYOTNWKZWAZIA-UHFFFAOYSA-N
XLogP2.18
TPSA56.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-2-(1H-pyrrol-2-yl)butane-1,4-diol?
The IUPAC name of 2-[(4-methylphenyl)methyl]-2-(1H-pyrrol-2-yl)butane-1,4-diol (CID 57310289) is 2-[(4-methylphenyl)methyl]-2-(1H-pyrrol-2-yl)butane-1,4-diol.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-2-(1H-pyrrol-2-yl)butane-1,4-diol?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-2-(1H-pyrrol-2-yl)butane-1,4-diol is Cc1ccc(CC(CO)(CCO)c2ccc[nH]2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-2-(1H-pyrrol-2-yl)butane-1,4-diol?
The InChIKey is PTYOTNWKZWAZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-13-4-6-14(7-5-13)11-16(12-19,8-10-18)15-3-2-9-17-15/h2-7,9,17-19H,8,10-12H2,1H3.
What are the key properties of 2-[(4-methylphenyl)methyl]-2-(1H-pyrrol-2-yl)butane-1,4-diol?
2-[(4-methylphenyl)methyl]-2-(1H-pyrrol-2-yl)butane-1,4-diol has a molecular weight of 259.35 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-2-(1H-pyrrol-2-yl)butane-1,4-diol is sourced from PubChem (CID 57310289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).