2,4-dichloro-6-[(oxan-4-ylamino)methyl]phenol

C12H15Cl2NO2 — CID 43609941

IUPAC2,4-dichloro-6-[(oxan-4-ylamino)methyl]phenol
SMILESOc1c(Cl)cc(Cl)cc1CNC1CCOCC1
InChIInChI=1S/C12H15Cl2NO2/c13-9-5-8(12(16)11(14)6-9)7-15-10-1-3-17-4-2-10/h5-6,10,15-16H,1-4,7H2
InChIKeyZLJUZGROOSPLHW-UHFFFAOYSA-N
MW276.16 g/mol
LogP2.97
Rot. Bonds3

About 2,4-dichloro-6-[(oxan-4-ylamino)methyl]phenol

2,4-dichloro-6-[(oxan-4-ylamino)methyl]phenol (PubChem CID 43609941) has the molecular formula C12H15Cl2NO2 and a molecular weight of 276.16 g/mol. Its IUPAC name is 2,4-dichloro-6-[(oxan-4-ylamino)methyl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[(oxan-4-ylamino)methyl]phenol
PubChem CID43609941
Molecular FormulaC12H15Cl2NO2
Molecular Weight276.16 g/mol
Exact Mass275.05
IUPAC Name2,4-dichloro-6-[(oxan-4-ylamino)methyl]phenol
SMILESOc1c(Cl)cc(Cl)cc1CNC1CCOCC1
InChIInChI=1S/C12H15Cl2NO2/c13-9-5-8(12(16)11(14)6-9)7-15-10-1-3-17-4-2-10/h5-6,10,15-16H,1-4,7H2
InChIKeyZLJUZGROOSPLHW-UHFFFAOYSA-N
XLogP2.97
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.16
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(oxan-4-ylamino)methyl]phenol?
The IUPAC name of 2,4-dichloro-6-[(oxan-4-ylamino)methyl]phenol (CID 43609941) is 2,4-dichloro-6-[(oxan-4-ylamino)methyl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[(oxan-4-ylamino)methyl]phenol?
The canonical SMILES for 2,4-dichloro-6-[(oxan-4-ylamino)methyl]phenol is Oc1c(Cl)cc(Cl)cc1CNC1CCOCC1.
What is the InChIKey of 2,4-dichloro-6-[(oxan-4-ylamino)methyl]phenol?
The InChIKey is ZLJUZGROOSPLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO2/c13-9-5-8(12(16)11(14)6-9)7-15-10-1-3-17-4-2-10/h5-6,10,15-16H,1-4,7H2.
What are the key properties of 2,4-dichloro-6-[(oxan-4-ylamino)methyl]phenol?
2,4-dichloro-6-[(oxan-4-ylamino)methyl]phenol has a molecular weight of 276.16 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[(oxan-4-ylamino)methyl]phenol is sourced from PubChem (CID 43609941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).