1-(cyclohexa-1,5-dien-1-ylmethoxy)-3-(methylamino)propan-2-ol

C11H19NO2 — CID 163243976

IUPAC1-(cyclohexa-1,5-dien-1-ylmethoxy)-3-(methylamino)propan-2-ol
SMILESCNCC(O)COCC1=CCCC=C1
InChIInChI=1S/C11H19NO2/c1-12-7-11(13)9-14-8-10-5-3-2-4-6-10/h3,5-6,11-13H,2,4,7-9H2,1H3
InChIKeyOBGJGVHSTLTBAH-UHFFFAOYSA-N
MW197.28 g/mol
LogP0.86
Rot. Bonds6

About 1-(cyclohexa-1,5-dien-1-ylmethoxy)-3-(methylamino)propan-2-ol

1-(cyclohexa-1,5-dien-1-ylmethoxy)-3-(methylamino)propan-2-ol (PubChem CID 163243976) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 1-(cyclohexa-1,5-dien-1-ylmethoxy)-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-(cyclohexa-1,5-dien-1-ylmethoxy)-3-(methylamino)propan-2-ol
PubChem CID163243976
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name1-(cyclohexa-1,5-dien-1-ylmethoxy)-3-(methylamino)propan-2-ol
SMILESCNCC(O)COCC1=CCCC=C1
InChIInChI=1S/C11H19NO2/c1-12-7-11(13)9-14-8-10-5-3-2-4-6-10/h3,5-6,11-13H,2,4,7-9H2,1H3
InChIKeyOBGJGVHSTLTBAH-UHFFFAOYSA-N
XLogP0.86
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexa-1,5-dien-1-ylmethoxy)-3-(methylamino)propan-2-ol?
The IUPAC name of 1-(cyclohexa-1,5-dien-1-ylmethoxy)-3-(methylamino)propan-2-ol (CID 163243976) is 1-(cyclohexa-1,5-dien-1-ylmethoxy)-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-(cyclohexa-1,5-dien-1-ylmethoxy)-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-(cyclohexa-1,5-dien-1-ylmethoxy)-3-(methylamino)propan-2-ol is CNCC(O)COCC1=CCCC=C1.
What is the InChIKey of 1-(cyclohexa-1,5-dien-1-ylmethoxy)-3-(methylamino)propan-2-ol?
The InChIKey is OBGJGVHSTLTBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-12-7-11(13)9-14-8-10-5-3-2-4-6-10/h3,5-6,11-13H,2,4,7-9H2,1H3.
What are the key properties of 1-(cyclohexa-1,5-dien-1-ylmethoxy)-3-(methylamino)propan-2-ol?
1-(cyclohexa-1,5-dien-1-ylmethoxy)-3-(methylamino)propan-2-ol has a molecular weight of 197.28 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexa-1,5-dien-1-ylmethoxy)-3-(methylamino)propan-2-ol is sourced from PubChem (CID 163243976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).