2-(3-chloro-2-pyrrolidin-1-ylphenyl)-6-methylphenol

C17H18ClNO — CID 168515327

IUPAC2-(3-chloro-2-pyrrolidin-1-ylphenyl)-6-methylphenol
SMILESCc1cccc(-c2cccc(Cl)c2N2CCCC2)c1O
InChIInChI=1S/C17H18ClNO/c1-12-6-4-8-14(17(12)20)13-7-5-9-15(18)16(13)19-10-2-3-11-19/h4-9,20H,2-3,10-11H2,1H3
InChIKeyJDFRSDPWTKIOLQ-UHFFFAOYSA-N
MW287.79 g/mol
LogP4.62
Rot. Bonds2

About 2-(3-chloro-2-pyrrolidin-1-ylphenyl)-6-methylphenol

2-(3-chloro-2-pyrrolidin-1-ylphenyl)-6-methylphenol (PubChem CID 168515327) has the molecular formula C17H18ClNO and a molecular weight of 287.79 g/mol. Its IUPAC name is 2-(3-chloro-2-pyrrolidin-1-ylphenyl)-6-methylphenol.

Molecular Properties

Compound Name2-(3-chloro-2-pyrrolidin-1-ylphenyl)-6-methylphenol
PubChem CID168515327
Molecular FormulaC17H18ClNO
Molecular Weight287.79 g/mol
Exact Mass287.11
IUPAC Name2-(3-chloro-2-pyrrolidin-1-ylphenyl)-6-methylphenol
SMILESCc1cccc(-c2cccc(Cl)c2N2CCCC2)c1O
InChIInChI=1S/C17H18ClNO/c1-12-6-4-8-14(17(12)20)13-7-5-9-15(18)16(13)19-10-2-3-11-19/h4-9,20H,2-3,10-11H2,1H3
InChIKeyJDFRSDPWTKIOLQ-UHFFFAOYSA-N
XLogP4.62
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-pyrrolidin-1-ylphenyl)-6-methylphenol?
The IUPAC name of 2-(3-chloro-2-pyrrolidin-1-ylphenyl)-6-methylphenol (CID 168515327) is 2-(3-chloro-2-pyrrolidin-1-ylphenyl)-6-methylphenol.
What is the SMILES notation for 2-(3-chloro-2-pyrrolidin-1-ylphenyl)-6-methylphenol?
The canonical SMILES for 2-(3-chloro-2-pyrrolidin-1-ylphenyl)-6-methylphenol is Cc1cccc(-c2cccc(Cl)c2N2CCCC2)c1O.
What is the InChIKey of 2-(3-chloro-2-pyrrolidin-1-ylphenyl)-6-methylphenol?
The InChIKey is JDFRSDPWTKIOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO/c1-12-6-4-8-14(17(12)20)13-7-5-9-15(18)16(13)19-10-2-3-11-19/h4-9,20H,2-3,10-11H2,1H3.
What are the key properties of 2-(3-chloro-2-pyrrolidin-1-ylphenyl)-6-methylphenol?
2-(3-chloro-2-pyrrolidin-1-ylphenyl)-6-methylphenol has a molecular weight of 287.79 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-pyrrolidin-1-ylphenyl)-6-methylphenol is sourced from PubChem (CID 168515327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).