2,4-dichloro-6-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenol

C16H22Cl2N2O — CID 82961970

IUPAC2,4-dichloro-6-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenol
SMILESOc1c(Cl)cc(Cl)cc1CN1CCC(N2CCCCC2)C1
InChIInChI=1S/C16H22Cl2N2O/c17-13-8-12(16(21)15(18)9-13)10-19-7-4-14(11-19)20-5-2-1-3-6-20/h8-9,14,21H,1-7,10-11H2
InChIKeyIQMCDBMCCFLCBA-UHFFFAOYSA-N
MW329.27 g/mol
LogP3.76
Rot. Bonds3

About 2,4-dichloro-6-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenol

2,4-dichloro-6-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenol (PubChem CID 82961970) has the molecular formula C16H22Cl2N2O and a molecular weight of 329.27 g/mol. Its IUPAC name is 2,4-dichloro-6-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenol
PubChem CID82961970
Molecular FormulaC16H22Cl2N2O
Molecular Weight329.27 g/mol
Exact Mass328.11
IUPAC Name2,4-dichloro-6-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenol
SMILESOc1c(Cl)cc(Cl)cc1CN1CCC(N2CCCCC2)C1
InChIInChI=1S/C16H22Cl2N2O/c17-13-8-12(16(21)15(18)9-13)10-19-7-4-14(11-19)20-5-2-1-3-6-20/h8-9,14,21H,1-7,10-11H2
InChIKeyIQMCDBMCCFLCBA-UHFFFAOYSA-N
XLogP3.76
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(azocan-1-ylmethyl)-4,6-dichlorophenol
CID 82977984
4-chloro-2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]aniline
CID 79583365
2-[(4-aminopiperidin-1-yl)methyl]-4,6-dichlorophenol
CID 29009288
2,4-dichloro-3-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenol
CID 74239756
2,4-dichloro-6-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]phenol
CID 63263503
2,4-dichloro-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]pyridine
CID 116518981
3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 102669966
2-[(4-tert-butylpiperidin-1-yl)methyl]-4,6-dichlorophenol
CID 82986743
1-[(3,5-dichloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65072097
(9aS)-2-[(2,4-dichlorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 124738071
1-[(3S)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]-4-methylpiperazine
CID 99936854
2,4-dichloro-6-[[(2S)-2-[(2S)-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]phenol
CID 101475533

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenol?
The IUPAC name of 2,4-dichloro-6-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenol (CID 82961970) is 2,4-dichloro-6-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenol?
The canonical SMILES for 2,4-dichloro-6-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenol is Oc1c(Cl)cc(Cl)cc1CN1CCC(N2CCCCC2)C1.
What is the InChIKey of 2,4-dichloro-6-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenol?
The InChIKey is IQMCDBMCCFLCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N2O/c17-13-8-12(16(21)15(18)9-13)10-19-7-4-14(11-19)20-5-2-1-3-6-20/h8-9,14,21H,1-7,10-11H2.
What are the key properties of 2,4-dichloro-6-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenol?
2,4-dichloro-6-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenol has a molecular weight of 329.27 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenol is sourced from PubChem (CID 82961970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).