3-(1,3-dioxan-2-ylmethylamino)propan-1-ol

C8H17NO3 — CID 102849764

IUPAC3-(1,3-dioxan-2-ylmethylamino)propan-1-ol
SMILESOCCCNCC1OCCCO1
InChIInChI=1S/C8H17NO3/c10-4-1-3-9-7-8-11-5-2-6-12-8/h8-10H,1-7H2
InChIKeyKLHXJAPVJJNRJC-UHFFFAOYSA-N
MW175.23 g/mol
LogP-0.28
Rot. Bonds5

About 3-(1,3-dioxan-2-ylmethylamino)propan-1-ol

3-(1,3-dioxan-2-ylmethylamino)propan-1-ol (PubChem CID 102849764) has the molecular formula C8H17NO3 and a molecular weight of 175.23 g/mol. Its IUPAC name is 3-(1,3-dioxan-2-ylmethylamino)propan-1-ol.

Molecular Properties

Compound Name3-(1,3-dioxan-2-ylmethylamino)propan-1-ol
PubChem CID102849764
Molecular FormulaC8H17NO3
Molecular Weight175.23 g/mol
Exact Mass175.12
IUPAC Name3-(1,3-dioxan-2-ylmethylamino)propan-1-ol
SMILESOCCCNCC1OCCCO1
InChIInChI=1S/C8H17NO3/c10-4-1-3-9-7-8-11-5-2-6-12-8/h8-10H,1-7H2
InChIKeyKLHXJAPVJJNRJC-UHFFFAOYSA-N
XLogP-0.28
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxan-2-ylmethylamino)propan-1-ol?
The IUPAC name of 3-(1,3-dioxan-2-ylmethylamino)propan-1-ol (CID 102849764) is 3-(1,3-dioxan-2-ylmethylamino)propan-1-ol.
What is the SMILES notation for 3-(1,3-dioxan-2-ylmethylamino)propan-1-ol?
The canonical SMILES for 3-(1,3-dioxan-2-ylmethylamino)propan-1-ol is OCCCNCC1OCCCO1.
What is the InChIKey of 3-(1,3-dioxan-2-ylmethylamino)propan-1-ol?
The InChIKey is KLHXJAPVJJNRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3/c10-4-1-3-9-7-8-11-5-2-6-12-8/h8-10H,1-7H2.
What are the key properties of 3-(1,3-dioxan-2-ylmethylamino)propan-1-ol?
3-(1,3-dioxan-2-ylmethylamino)propan-1-ol has a molecular weight of 175.23 g/mol, XLogP of -0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxan-2-ylmethylamino)propan-1-ol is sourced from PubChem (CID 102849764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).