2,4-dichloro-6-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]phenol

C13H18Cl2NO+ — CID 7445680

IUPAC2,4-dichloro-6-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]phenol
SMILESC[C@@H]1CCC[NH+](Cc2cc(Cl)cc(Cl)c2O)C1
InChIInChI=1S/C13H17Cl2NO/c1-9-3-2-4-16(7-9)8-10-5-11(14)6-12(15)13(10)17/h5-6,9,17H,2-4,7-8H2,1H3/p+1/t9-/m1/s1
InChIKeyRISPVDIVGKGSIN-SECBINFHSA-O
MW275.20 g/mol
LogP2.51
Rot. Bonds2

About 2,4-dichloro-6-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]phenol

2,4-dichloro-6-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]phenol (PubChem CID 7445680) has the molecular formula C13H18Cl2NO+ and a molecular weight of 275.20 g/mol. Its IUPAC name is 2,4-dichloro-6-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]phenol
PubChem CID7445680
Molecular FormulaC13H18Cl2NO+
Molecular Weight275.20 g/mol
Exact Mass274.08
IUPAC Name2,4-dichloro-6-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]phenol
SMILESC[C@@H]1CCC[NH+](Cc2cc(Cl)cc(Cl)c2O)C1
InChIInChI=1S/C13H17Cl2NO/c1-9-3-2-4-16(7-9)8-10-5-11(14)6-12(15)13(10)17/h5-6,9,17H,2-4,7-8H2,1H3/p+1/t9-/m1/s1
InChIKeyRISPVDIVGKGSIN-SECBINFHSA-O
XLogP2.51
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.20
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-7-hydroxy-3,4-dimethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
CID 7481502
(3S)-1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium-3-ol
CID 2173576
2,4-dichloro-6-[(cyclobutylamino)methyl]phenol
CID 62416291
2,4-dichloro-6-[(cyclononylamino)methyl]phenol
CID 90015699
1-[3-(3,5-dichlorophenyl)prop-2-ynyl]-3-methylpiperidin-1-ium chloride
CID 11782137
(3R)-1-benzyl-3-methylpiperidin-1-ium
CID 7170878
3-(4-chlorophenyl)-7-hydroxy-8-[(3-methylpiperidin-1-ium-1-yl)methyl]chromen-2-one
CID 6000706
(3S)-1-[(5-bromo-2-methoxyphenyl)methyl]-3-methylpiperidin-1-ium
CID 6943194
2,4-dichloro-6-[(2,5-dimethylpiperidin-1-yl)methyl]phenol
CID 82981394
2,4-dichloro-6-[[cyclopentyl(methyl)amino]methyl]phenol
CID 82974965
2,4-dichloro-6-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]phenol
CID 63934128
(2S)-1-(4-chlorophenoxy)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol
CID 7112419

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]phenol?
The IUPAC name of 2,4-dichloro-6-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]phenol (CID 7445680) is 2,4-dichloro-6-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]phenol?
The canonical SMILES for 2,4-dichloro-6-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]phenol is C[C@@H]1CCC[NH+](Cc2cc(Cl)cc(Cl)c2O)C1.
What is the InChIKey of 2,4-dichloro-6-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]phenol?
The InChIKey is RISPVDIVGKGSIN-SECBINFHSA-O. The full InChI is InChI=1S/C13H17Cl2NO/c1-9-3-2-4-16(7-9)8-10-5-11(14)6-12(15)13(10)17/h5-6,9,17H,2-4,7-8H2,1H3/p+1/t9-/m1/s1.
What are the key properties of 2,4-dichloro-6-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]phenol?
2,4-dichloro-6-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]phenol has a molecular weight of 275.20 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]phenol is sourced from PubChem (CID 7445680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).