1-[1-(2,6-dimethylphenoxy)ethylamino]propan-2-ol

C13H21NO2 — CID 66937869

IUPAC1-[1-(2,6-dimethylphenoxy)ethylamino]propan-2-ol
SMILESCc1cccc(C)c1OC(C)NCC(C)O
InChIInChI=1S/C13H21NO2/c1-9-6-5-7-10(2)13(9)16-12(4)14-8-11(3)15/h5-7,11-12,14-15H,8H2,1-4H3
InChIKeyKSSHWCMOUQLPKK-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.00
Rot. Bonds5

About 1-[1-(2,6-dimethylphenoxy)ethylamino]propan-2-ol

1-[1-(2,6-dimethylphenoxy)ethylamino]propan-2-ol (PubChem CID 66937869) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-[1-(2,6-dimethylphenoxy)ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-[1-(2,6-dimethylphenoxy)ethylamino]propan-2-ol
PubChem CID66937869
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name1-[1-(2,6-dimethylphenoxy)ethylamino]propan-2-ol
SMILESCc1cccc(C)c1OC(C)NCC(C)O
InChIInChI=1S/C13H21NO2/c1-9-6-5-7-10(2)13(9)16-12(4)14-8-11(3)15/h5-7,11-12,14-15H,8H2,1-4H3
InChIKeyKSSHWCMOUQLPKK-UHFFFAOYSA-N
XLogP2.00
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,6-dimethylphenoxy)ethylamino]propan-2-ol?
The IUPAC name of 1-[1-(2,6-dimethylphenoxy)ethylamino]propan-2-ol (CID 66937869) is 1-[1-(2,6-dimethylphenoxy)ethylamino]propan-2-ol.
What is the SMILES notation for 1-[1-(2,6-dimethylphenoxy)ethylamino]propan-2-ol?
The canonical SMILES for 1-[1-(2,6-dimethylphenoxy)ethylamino]propan-2-ol is Cc1cccc(C)c1OC(C)NCC(C)O.
What is the InChIKey of 1-[1-(2,6-dimethylphenoxy)ethylamino]propan-2-ol?
The InChIKey is KSSHWCMOUQLPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-9-6-5-7-10(2)13(9)16-12(4)14-8-11(3)15/h5-7,11-12,14-15H,8H2,1-4H3.
What are the key properties of 1-[1-(2,6-dimethylphenoxy)ethylamino]propan-2-ol?
1-[1-(2,6-dimethylphenoxy)ethylamino]propan-2-ol has a molecular weight of 223.32 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,6-dimethylphenoxy)ethylamino]propan-2-ol is sourced from PubChem (CID 66937869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).