2,4-dichloro-6-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]phenol

C13H15Cl2NO2 — CID 80602195

IUPAC2,4-dichloro-6-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]phenol
SMILESOc1c(Cl)cc(Cl)cc1CNC1CC2CCC1O2
InChIInChI=1S/C13H15Cl2NO2/c14-8-3-7(13(17)10(15)4-8)6-16-11-5-9-1-2-12(11)18-9/h3-4,9,11-12,16-17H,1-2,5-6H2
InChIKeyVLJSDEKSJDYSRR-UHFFFAOYSA-N
MW288.17 g/mol
LogP3.11
Rot. Bonds3

About 2,4-dichloro-6-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]phenol

2,4-dichloro-6-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]phenol (PubChem CID 80602195) has the molecular formula C13H15Cl2NO2 and a molecular weight of 288.17 g/mol. Its IUPAC name is 2,4-dichloro-6-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]phenol
PubChem CID80602195
Molecular FormulaC13H15Cl2NO2
Molecular Weight288.17 g/mol
Exact Mass287.05
IUPAC Name2,4-dichloro-6-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]phenol
SMILESOc1c(Cl)cc(Cl)cc1CNC1CC2CCC1O2
InChIInChI=1S/C13H15Cl2NO2/c14-8-3-7(13(17)10(15)4-8)6-16-11-5-9-1-2-12(11)18-9/h3-4,9,11-12,16-17H,1-2,5-6H2
InChIKeyVLJSDEKSJDYSRR-UHFFFAOYSA-N
XLogP3.11
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 53.11
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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Related Compounds

N-[(4-chloro-2-methylphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 104854320
6-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]-1,3-benzodioxol-5-ol
CID 80601518
2,6-dimethyl-4-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]phenol
CID 80714508
2,4-dichloro-6-[(cyclobutylamino)methyl]phenol
CID 62416291
2,4-dichloro-6-[(oxan-4-ylamino)methyl]phenol
CID 43609941
4-fluoro-3-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]benzoic acid
CID 107453125
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80715688
2,4-dichloro-6-[(cyclononylamino)methyl]phenol
CID 90015699
N-[(5-chlorofuran-2-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80602680
N-[(2-chloro-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 115694963
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80601705
N-[(3,4,5-trifluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80602479

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]phenol?
The IUPAC name of 2,4-dichloro-6-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]phenol (CID 80602195) is 2,4-dichloro-6-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]phenol?
The canonical SMILES for 2,4-dichloro-6-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]phenol is Oc1c(Cl)cc(Cl)cc1CNC1CC2CCC1O2.
What is the InChIKey of 2,4-dichloro-6-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]phenol?
The InChIKey is VLJSDEKSJDYSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO2/c14-8-3-7(13(17)10(15)4-8)6-16-11-5-9-1-2-12(11)18-9/h3-4,9,11-12,16-17H,1-2,5-6H2.
What are the key properties of 2,4-dichloro-6-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]phenol?
2,4-dichloro-6-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]phenol has a molecular weight of 288.17 g/mol, XLogP of 3.11, 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-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]phenol is sourced from PubChem (CID 80602195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).