1-[(6-methoxy-2-pyridinyl)-methylamino]-3-prop-2-enoxypropan-2-ol

C13H20N2O3 — CID 74225968

IUPAC1-[(6-methoxy-2-pyridinyl)-methylamino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOCC(O)CN(C)c1cccc(OC)n1
InChIInChI=1S/C13H20N2O3/c1-4-8-18-10-11(16)9-15(2)12-6-5-7-13(14-12)17-3/h4-7,11,16H,1,8-10H2,2-3H3
InChIKeyXJTJFIHWUHIQTF-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.09
Rot. Bonds8

About 1-[(6-methoxy-2-pyridinyl)-methylamino]-3-prop-2-enoxypropan-2-ol

1-[(6-methoxy-2-pyridinyl)-methylamino]-3-prop-2-enoxypropan-2-ol (PubChem CID 74225968) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-[(6-methoxy-2-pyridinyl)-methylamino]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

Compound Name1-[(6-methoxy-2-pyridinyl)-methylamino]-3-prop-2-enoxypropan-2-ol
PubChem CID74225968
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name1-[(6-methoxy-2-pyridinyl)-methylamino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOCC(O)CN(C)c1cccc(OC)n1
InChIInChI=1S/C13H20N2O3/c1-4-8-18-10-11(16)9-15(2)12-6-5-7-13(14-12)17-3/h4-7,11,16H,1,8-10H2,2-3H3
InChIKeyXJTJFIHWUHIQTF-UHFFFAOYSA-N
XLogP1.09
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-methoxy-2-pyridinyl)-methylamino]-3-prop-2-enoxypropan-2-ol?
The IUPAC name of 1-[(6-methoxy-2-pyridinyl)-methylamino]-3-prop-2-enoxypropan-2-ol (CID 74225968) is 1-[(6-methoxy-2-pyridinyl)-methylamino]-3-prop-2-enoxypropan-2-ol.
What is the SMILES notation for 1-[(6-methoxy-2-pyridinyl)-methylamino]-3-prop-2-enoxypropan-2-ol?
The canonical SMILES for 1-[(6-methoxy-2-pyridinyl)-methylamino]-3-prop-2-enoxypropan-2-ol is C=CCOCC(O)CN(C)c1cccc(OC)n1.
What is the InChIKey of 1-[(6-methoxy-2-pyridinyl)-methylamino]-3-prop-2-enoxypropan-2-ol?
The InChIKey is XJTJFIHWUHIQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-4-8-18-10-11(16)9-15(2)12-6-5-7-13(14-12)17-3/h4-7,11,16H,1,8-10H2,2-3H3.
What are the key properties of 1-[(6-methoxy-2-pyridinyl)-methylamino]-3-prop-2-enoxypropan-2-ol?
1-[(6-methoxy-2-pyridinyl)-methylamino]-3-prop-2-enoxypropan-2-ol has a molecular weight of 252.31 g/mol, XLogP of 1.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methoxy-2-pyridinyl)-methylamino]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 74225968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).