[2-(1-aminobutyl)-1,4-dioxan-2-yl]methanol

C9H19NO3 — CID 57290104

IUPAC[2-(1-aminobutyl)-1,4-dioxan-2-yl]methanol
SMILESCCCC(N)C1(CO)COCCO1
InChIInChI=1S/C9H19NO3/c1-2-3-8(10)9(6-11)7-12-4-5-13-9/h8,11H,2-7,10H2,1H3
InChIKeyUBWVOFHBOJDZDO-UHFFFAOYSA-N
MW189.25 g/mol
LogP-0.11
Rot. Bonds4

About [2-(1-aminobutyl)-1,4-dioxan-2-yl]methanol

[2-(1-aminobutyl)-1,4-dioxan-2-yl]methanol (PubChem CID 57290104) has the molecular formula C9H19NO3 and a molecular weight of 189.25 g/mol. Its IUPAC name is [2-(1-aminobutyl)-1,4-dioxan-2-yl]methanol.

Molecular Properties

Compound Name[2-(1-aminobutyl)-1,4-dioxan-2-yl]methanol
PubChem CID57290104
Molecular FormulaC9H19NO3
Molecular Weight189.25 g/mol
Exact Mass189.14
IUPAC Name[2-(1-aminobutyl)-1,4-dioxan-2-yl]methanol
SMILESCCCC(N)C1(CO)COCCO1
InChIInChI=1S/C9H19NO3/c1-2-3-8(10)9(6-11)7-12-4-5-13-9/h8,11H,2-7,10H2,1H3
InChIKeyUBWVOFHBOJDZDO-UHFFFAOYSA-N
XLogP-0.11
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(1-aminobutyl)-1,4-dioxan-2-yl]methanol?
The IUPAC name of [2-(1-aminobutyl)-1,4-dioxan-2-yl]methanol (CID 57290104) is [2-(1-aminobutyl)-1,4-dioxan-2-yl]methanol.
What is the SMILES notation for [2-(1-aminobutyl)-1,4-dioxan-2-yl]methanol?
The canonical SMILES for [2-(1-aminobutyl)-1,4-dioxan-2-yl]methanol is CCCC(N)C1(CO)COCCO1.
What is the InChIKey of [2-(1-aminobutyl)-1,4-dioxan-2-yl]methanol?
The InChIKey is UBWVOFHBOJDZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3/c1-2-3-8(10)9(6-11)7-12-4-5-13-9/h8,11H,2-7,10H2,1H3.
What are the key properties of [2-(1-aminobutyl)-1,4-dioxan-2-yl]methanol?
[2-(1-aminobutyl)-1,4-dioxan-2-yl]methanol has a molecular weight of 189.25 g/mol, XLogP of -0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-aminobutyl)-1,4-dioxan-2-yl]methanol is sourced from PubChem (CID 57290104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).