3-amino-2,5-di(propan-2-yl)-6-(propoxymethyl)oxan-4-ol

C15H31NO3 — CID 139493099

IUPAC3-amino-2,5-di(propan-2-yl)-6-(propoxymethyl)oxan-4-ol
SMILESCCCOCC1OC(C(C)C)C(N)C(O)C1C(C)C
InChIInChI=1S/C15H31NO3/c1-6-7-18-8-11-12(9(2)3)14(17)13(16)15(19-11)10(4)5/h9-15,17H,6-8,16H2,1-5H3
InChIKeyAAYPQSRIYJGWEH-UHFFFAOYSA-N
MW273.42 g/mol
LogP1.80
Rot. Bonds6

About 3-amino-2,5-di(propan-2-yl)-6-(propoxymethyl)oxan-4-ol

3-amino-2,5-di(propan-2-yl)-6-(propoxymethyl)oxan-4-ol (PubChem CID 139493099) has the molecular formula C15H31NO3 and a molecular weight of 273.42 g/mol. Its IUPAC name is 3-amino-2,5-di(propan-2-yl)-6-(propoxymethyl)oxan-4-ol.

Molecular Properties

Compound Name3-amino-2,5-di(propan-2-yl)-6-(propoxymethyl)oxan-4-ol
PubChem CID139493099
Molecular FormulaC15H31NO3
Molecular Weight273.42 g/mol
Exact Mass273.23
IUPAC Name3-amino-2,5-di(propan-2-yl)-6-(propoxymethyl)oxan-4-ol
SMILESCCCOCC1OC(C(C)C)C(N)C(O)C1C(C)C
InChIInChI=1S/C15H31NO3/c1-6-7-18-8-11-12(9(2)3)14(17)13(16)15(19-11)10(4)5/h9-15,17H,6-8,16H2,1-5H3
InChIKeyAAYPQSRIYJGWEH-UHFFFAOYSA-N
XLogP1.80
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 51.80
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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Related Compounds

2,4-di(propan-2-yl)oxetan-3-amine
CID 135394203
(2R,3S,4R,5R)-2-(2-methylpropoxymethyl)-6-propan-2-yloxane-3,4,5-triol
CID 118014534
2-ethyl-6-propan-2-yloxane-3,4,5-triol
CID 71288921
(3R,5S,6R)-5-amino-2-(aminomethyl)-3-propan-2-yl-6-propan-2-yloxyoxan-4-ol
CID 70799041
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol
CID 158253201
2-(2-ethoxypropan-2-yl)-6-(hydroxymethyl)-5-propan-2-yloxane-3,4-diol
CID 129136625
(3S,5S,6R)-2-(butoxymethyl)-4,5,6-trimethyloxan-3-ol
CID 167593044
(3R,4S,6R)-5-amino-2-(2-hydroxyethoxymethyl)-6-methoxy-3-methyloxan-4-ol
CID 58807594
(2S,3R,5S)-4-amino-6-(aminomethyl)-5-propan-2-yl-2-propan-2-yloxyoxan-3-ol;(2S,3S,5S)-4-amino-6-(aminomethyl)-5-propan-2-yl-2-propan-2-yloxyoxan-3-ol;(3S,5R,6S)-5-amino-2-(aminomethyl)-3-propan-2-yl-6-propan-2-yloxyoxan-4-ol;(3S,5S,6S)-5-amino-2-(aminomethyl)-3-propan-2-yl-6-propan-2-yloxyoxan-4-ol;(3R,5S,6R)-5-amino-2-(aminomethyl)-3-propan-2-yl-6-propan-2-yloxyoxan-4-ol;(2S,3R,5S)-6-(aminomethyl)-5-propan-2-yl-2-propan-2-yloxyoxane-3,4-diamine;(2S,3S,5S)-6-(aminomethyl)-5-propan-2-yl-2-propan-2-yloxyoxane-3,4-diamine
CID 160683994
(2R,3S,4R,5S)-3,4-dimethyl-2,5-di(propan-2-yl)oxolane
CID 130441371
2-(1-aminoethyl)-6-(aminomethyl)oxane-3,4,5-triol
CID 143647712
(3R,5R)-2-ethyl-3,4,5-trimethyl-6-propan-2-yloxane
CID 122599287

Frequently Asked Questions

What is the IUPAC name of 3-amino-2,5-di(propan-2-yl)-6-(propoxymethyl)oxan-4-ol?
The IUPAC name of 3-amino-2,5-di(propan-2-yl)-6-(propoxymethyl)oxan-4-ol (CID 139493099) is 3-amino-2,5-di(propan-2-yl)-6-(propoxymethyl)oxan-4-ol.
What is the SMILES notation for 3-amino-2,5-di(propan-2-yl)-6-(propoxymethyl)oxan-4-ol?
The canonical SMILES for 3-amino-2,5-di(propan-2-yl)-6-(propoxymethyl)oxan-4-ol is CCCOCC1OC(C(C)C)C(N)C(O)C1C(C)C.
What is the InChIKey of 3-amino-2,5-di(propan-2-yl)-6-(propoxymethyl)oxan-4-ol?
The InChIKey is AAYPQSRIYJGWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO3/c1-6-7-18-8-11-12(9(2)3)14(17)13(16)15(19-11)10(4)5/h9-15,17H,6-8,16H2,1-5H3.
What are the key properties of 3-amino-2,5-di(propan-2-yl)-6-(propoxymethyl)oxan-4-ol?
3-amino-2,5-di(propan-2-yl)-6-(propoxymethyl)oxan-4-ol has a molecular weight of 273.42 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,5-di(propan-2-yl)-6-(propoxymethyl)oxan-4-ol is sourced from PubChem (CID 139493099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).