2-chloro-6-[(3,3-diethylpyrrolidin-1-yl)methyl]phenol

C15H22ClNO — CID 112616380

IUPAC2-chloro-6-[(3,3-diethylpyrrolidin-1-yl)methyl]phenol
SMILESCCC1(CC)CCN(Cc2cccc(Cl)c2O)C1
InChIInChI=1S/C15H22ClNO/c1-3-15(4-2)8-9-17(11-15)10-12-6-5-7-13(16)14(12)18/h5-7,18H,3-4,8-11H2,1-2H3
InChIKeyZIDVANJONHWSKW-UHFFFAOYSA-N
MW267.80 g/mol
LogP4.06
Rot. Bonds4

About 2-chloro-6-[(3,3-diethylpyrrolidin-1-yl)methyl]phenol

2-chloro-6-[(3,3-diethylpyrrolidin-1-yl)methyl]phenol (PubChem CID 112616380) has the molecular formula C15H22ClNO and a molecular weight of 267.80 g/mol. Its IUPAC name is 2-chloro-6-[(3,3-diethylpyrrolidin-1-yl)methyl]phenol.

Molecular Properties

Compound Name2-chloro-6-[(3,3-diethylpyrrolidin-1-yl)methyl]phenol
PubChem CID112616380
Molecular FormulaC15H22ClNO
Molecular Weight267.80 g/mol
Exact Mass267.14
IUPAC Name2-chloro-6-[(3,3-diethylpyrrolidin-1-yl)methyl]phenol
SMILESCCC1(CC)CCN(Cc2cccc(Cl)c2O)C1
InChIInChI=1S/C15H22ClNO/c1-3-15(4-2)8-9-17(11-15)10-12-6-5-7-13(16)14(12)18/h5-7,18H,3-4,8-11H2,1-2H3
InChIKeyZIDVANJONHWSKW-UHFFFAOYSA-N
XLogP4.06
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-[(3,3-diethylpyrrolidin-1-yl)methyl]phenol
CID 82975258
3-[(3,3-diethylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115651
1-[2-(bromomethyl)-6-chlorophenyl]-3,3-diethylpyrrolidine
CID 114067886
methyl 2-[(3,3-diethylpyrrolidin-1-yl)methyl]benzoate
CID 82969445
2-chloro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol
CID 115903994
2-chloro-6-[(4-ethoxypiperidin-1-yl)methyl]phenol
CID 112553476
3-[(3,3-diethylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarboximidamide
CID 107117979
2-[(3,3-dimethylpyrrolidin-1-yl)methyl]-6-methylphenol
CID 112553679
2-chloro-6-[(3-methylpiperidin-1-yl)methyl]phenol
CID 112553322
2-chloro-6-[(3-methoxypyrrolidin-1-yl)methyl]phenol
CID 103542192
3-chloro-2-(3,3-diethylpyrrolidin-1-yl)benzoic acid
CID 114067341
2-chloro-1'-[(3-chloro-2-hydroxyphenyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 169140740

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(3,3-diethylpyrrolidin-1-yl)methyl]phenol?
The IUPAC name of 2-chloro-6-[(3,3-diethylpyrrolidin-1-yl)methyl]phenol (CID 112616380) is 2-chloro-6-[(3,3-diethylpyrrolidin-1-yl)methyl]phenol.
What is the SMILES notation for 2-chloro-6-[(3,3-diethylpyrrolidin-1-yl)methyl]phenol?
The canonical SMILES for 2-chloro-6-[(3,3-diethylpyrrolidin-1-yl)methyl]phenol is CCC1(CC)CCN(Cc2cccc(Cl)c2O)C1.
What is the InChIKey of 2-chloro-6-[(3,3-diethylpyrrolidin-1-yl)methyl]phenol?
The InChIKey is ZIDVANJONHWSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO/c1-3-15(4-2)8-9-17(11-15)10-12-6-5-7-13(16)14(12)18/h5-7,18H,3-4,8-11H2,1-2H3.
What are the key properties of 2-chloro-6-[(3,3-diethylpyrrolidin-1-yl)methyl]phenol?
2-chloro-6-[(3,3-diethylpyrrolidin-1-yl)methyl]phenol has a molecular weight of 267.80 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(3,3-diethylpyrrolidin-1-yl)methyl]phenol is sourced from PubChem (CID 112616380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).