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

C13H17Cl2NO — CID 2846175

IUPAC2,4-dichloro-6-[(3-methylpiperidin-1-yl)methyl]phenol
SMILESCC1CCCN(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
InChIKeyRISPVDIVGKGSIN-UHFFFAOYSA-N
MW274.19 g/mol
LogP3.93
Rot. Bonds2

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

2,4-dichloro-6-[(3-methylpiperidin-1-yl)methyl]phenol (PubChem CID 2846175) has the molecular formula C13H17Cl2NO and a molecular weight of 274.19 g/mol. Its IUPAC name is 2,4-dichloro-6-[(3-methylpiperidin-1-yl)methyl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[(3-methylpiperidin-1-yl)methyl]phenol
PubChem CID2846175
Molecular FormulaC13H17Cl2NO
Molecular Weight274.19 g/mol
Exact Mass273.07
IUPAC Name2,4-dichloro-6-[(3-methylpiperidin-1-yl)methyl]phenol
SMILESCC1CCCN(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
InChIKeyRISPVDIVGKGSIN-UHFFFAOYSA-N
XLogP3.93
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 53.93
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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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[(3-methylpiperidin-1-yl)methyl]phenol?
The IUPAC name of 2,4-dichloro-6-[(3-methylpiperidin-1-yl)methyl]phenol (CID 2846175) is 2,4-dichloro-6-[(3-methylpiperidin-1-yl)methyl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[(3-methylpiperidin-1-yl)methyl]phenol?
The canonical SMILES for 2,4-dichloro-6-[(3-methylpiperidin-1-yl)methyl]phenol is CC1CCCN(Cc2cc(Cl)cc(Cl)c2O)C1.
What is the InChIKey of 2,4-dichloro-6-[(3-methylpiperidin-1-yl)methyl]phenol?
The InChIKey is RISPVDIVGKGSIN-UHFFFAOYSA-N. 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.
What are the key properties of 2,4-dichloro-6-[(3-methylpiperidin-1-yl)methyl]phenol?
2,4-dichloro-6-[(3-methylpiperidin-1-yl)methyl]phenol has a molecular weight of 274.19 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[(3-methylpiperidin-1-yl)methyl]phenol is sourced from PubChem (CID 2846175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).