2,4-dichloro-6-[[(3-hydroxycyclobutyl)methylamino]methyl]phenol

C12H15Cl2NO2 — CID 66004538

IUPAC2,4-dichloro-6-[[(3-hydroxycyclobutyl)methylamino]methyl]phenol
SMILESOc1c(Cl)cc(Cl)cc1CNCC1CC(O)C1
InChIInChI=1S/C12H15Cl2NO2/c13-9-3-8(12(17)11(14)4-9)6-15-5-7-1-10(16)2-7/h3-4,7,10,15-17H,1-2,5-6H2
InChIKeyZHPDVNMUVJEIGI-UHFFFAOYSA-N
MW276.16 g/mol
LogP2.56
Rot. Bonds4

About 2,4-dichloro-6-[[(3-hydroxycyclobutyl)methylamino]methyl]phenol

2,4-dichloro-6-[[(3-hydroxycyclobutyl)methylamino]methyl]phenol (PubChem CID 66004538) has the molecular formula C12H15Cl2NO2 and a molecular weight of 276.16 g/mol. Its IUPAC name is 2,4-dichloro-6-[[(3-hydroxycyclobutyl)methylamino]methyl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[[(3-hydroxycyclobutyl)methylamino]methyl]phenol
PubChem CID66004538
Molecular FormulaC12H15Cl2NO2
Molecular Weight276.16 g/mol
Exact Mass275.05
IUPAC Name2,4-dichloro-6-[[(3-hydroxycyclobutyl)methylamino]methyl]phenol
SMILESOc1c(Cl)cc(Cl)cc1CNCC1CC(O)C1
InChIInChI=1S/C12H15Cl2NO2/c13-9-3-8(12(17)11(14)4-9)6-15-5-7-1-10(16)2-7/h3-4,7,10,15-17H,1-2,5-6H2
InChIKeyZHPDVNMUVJEIGI-UHFFFAOYSA-N
XLogP2.56
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.16
LogP ≤ 52.56
H-Bond Donors ≤ 53
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-[[(3-hydroxycyclobutyl)methylamino]methyl]phenol?
The IUPAC name of 2,4-dichloro-6-[[(3-hydroxycyclobutyl)methylamino]methyl]phenol (CID 66004538) is 2,4-dichloro-6-[[(3-hydroxycyclobutyl)methylamino]methyl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[[(3-hydroxycyclobutyl)methylamino]methyl]phenol?
The canonical SMILES for 2,4-dichloro-6-[[(3-hydroxycyclobutyl)methylamino]methyl]phenol is Oc1c(Cl)cc(Cl)cc1CNCC1CC(O)C1.
What is the InChIKey of 2,4-dichloro-6-[[(3-hydroxycyclobutyl)methylamino]methyl]phenol?
The InChIKey is ZHPDVNMUVJEIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO2/c13-9-3-8(12(17)11(14)4-9)6-15-5-7-1-10(16)2-7/h3-4,7,10,15-17H,1-2,5-6H2.
What are the key properties of 2,4-dichloro-6-[[(3-hydroxycyclobutyl)methylamino]methyl]phenol?
2,4-dichloro-6-[[(3-hydroxycyclobutyl)methylamino]methyl]phenol has a molecular weight of 276.16 g/mol, XLogP of 2.56, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[[(3-hydroxycyclobutyl)methylamino]methyl]phenol is sourced from PubChem (CID 66004538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).