3-(3,6-dihydro-2H-pyran-6-ylmethylamino)propane-1,2-diol

C9H17NO3 — CID 143974263

IUPAC3-(3,6-dihydro-2H-pyran-6-ylmethylamino)propane-1,2-diol
SMILESOCC(O)CNCC1C=CCCO1
InChIInChI=1S/C9H17NO3/c11-7-8(12)5-10-6-9-3-1-2-4-13-9/h1,3,8-12H,2,4-7H2
InChIKeyPMMQKNPAZRCSBK-UHFFFAOYSA-N
MW187.24 g/mol
LogP-0.73
Rot. Bonds5

About 3-(3,6-dihydro-2H-pyran-6-ylmethylamino)propane-1,2-diol

3-(3,6-dihydro-2H-pyran-6-ylmethylamino)propane-1,2-diol (PubChem CID 143974263) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-(3,6-dihydro-2H-pyran-6-ylmethylamino)propane-1,2-diol.

Molecular Properties

Compound Name3-(3,6-dihydro-2H-pyran-6-ylmethylamino)propane-1,2-diol
PubChem CID143974263
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name3-(3,6-dihydro-2H-pyran-6-ylmethylamino)propane-1,2-diol
SMILESOCC(O)CNCC1C=CCCO1
InChIInChI=1S/C9H17NO3/c11-7-8(12)5-10-6-9-3-1-2-4-13-9/h1,3,8-12H,2,4-7H2
InChIKeyPMMQKNPAZRCSBK-UHFFFAOYSA-N
XLogP-0.73
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(But-3-enylamino)-3-prop-2-enoxypropan-2-ol
CID 87142540
2-[(3-amino-3,6-dihydro-2H-pyran-6-yl)methylamino]ethanol
CID 91058078
1-Cyclohexa-1,5-dien-1-yloxy-3-(2-hydroxyethylamino)propan-2-ol;ethane
CID 142468551
2-(3,6-dihydro-2H-pyran-6-ylmethylamino)ethanol;ethanol
CID 143974337
2-(3,6-dihydro-2H-pyran-6-ylmethylamino)ethanol
CID 143974338
1-(Cyclohexa-1,5-dien-1-ylmethoxy)-3-(methylamino)propan-2-ol
CID 163243976
3-(2-But-3-enoxyethylamino)propane-1,2-diol
CID 106401435
(2S)-3-(2-but-3-enoxyethylamino)propane-1,2-diol
CID 106401705
1-(3,6-dihydro-2H-pyran-5-ylmethylamino)-3-(2-methylpropoxy)propan-2-ol
CID 112353576
1-Cyclohexa-1,5-dien-1-yloxy-3-(2-hydroxyethylamino)propan-2-ol
CID 142468552
1-amino-3-(3,6-dihydro-2H-pyran-6-ylmethylamino)propan-2-ol
CID 143974301

Frequently Asked Questions

What is the IUPAC name of 3-(3,6-dihydro-2H-pyran-6-ylmethylamino)propane-1,2-diol?
The IUPAC name of 3-(3,6-dihydro-2H-pyran-6-ylmethylamino)propane-1,2-diol (CID 143974263) is 3-(3,6-dihydro-2H-pyran-6-ylmethylamino)propane-1,2-diol.
What is the SMILES notation for 3-(3,6-dihydro-2H-pyran-6-ylmethylamino)propane-1,2-diol?
The canonical SMILES for 3-(3,6-dihydro-2H-pyran-6-ylmethylamino)propane-1,2-diol is OCC(O)CNCC1C=CCCO1.
What is the InChIKey of 3-(3,6-dihydro-2H-pyran-6-ylmethylamino)propane-1,2-diol?
The InChIKey is PMMQKNPAZRCSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c11-7-8(12)5-10-6-9-3-1-2-4-13-9/h1,3,8-12H,2,4-7H2.
What are the key properties of 3-(3,6-dihydro-2H-pyran-6-ylmethylamino)propane-1,2-diol?
3-(3,6-dihydro-2H-pyran-6-ylmethylamino)propane-1,2-diol has a molecular weight of 187.24 g/mol, XLogP of -0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-dihydro-2H-pyran-6-ylmethylamino)propane-1,2-diol is sourced from PubChem (CID 143974263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).