[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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Related Compounds

(4R,5R,6S)-5-amino-6-(hydroxymethyl)-2,2-dimethyloxan-4-ol
CID 102165177
(4S,5S,6S)-5-amino-6-(hydroxymethyl)-2,2-dimethyloxan-4-ol
CID 102165180
3-Amino-1-t-butyloxy-2,5-dimethyl-2-hydroxyhexane
CID 15631236
2,5-Dimethyl-4-(methylamino)oxane-3,5-diol
CID 60016283
(2R,5R)-5-amino-2-(hydroxymethyl)-3-methyloxan-3-ol
CID 68309389
(2R)-5-amino-2-(hydroxymethyl)-3-methyloxan-3-ol
CID 68310754
4-Amino-2,5-dimethyloxane-3,5-diol
CID 68342873
(2RS, 3S)-3-amino-2-hydroxy-5-methylhexyl isoamyl ether
CID 86743184
(3S,5R)-5-amino-2-(hydroxymethyl)-3-methyloxan-3-ol
CID 89051305
(2R,4R)-2,5-dimethyl-4-(methylamino)oxane-3,5-diol
CID 89425657
(3R,5R)-2,5-dimethyl-4-(methylamino)oxane-3,5-diol
CID 118596301
4-Amino-5-methoxy-2-methyloxan-3-ol
CID 123892005

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).