3-[(2-methyloxan-4-yl)amino]propane-1,2-diol

C9H19NO3 — CID 66177607

IUPAC3-[(2-methyloxan-4-yl)amino]propane-1,2-diol
SMILESCC1CC(NCC(O)CO)CCO1
InChIInChI=1S/C9H19NO3/c1-7-4-8(2-3-13-7)10-5-9(12)6-11/h7-12H,2-6H2,1H3
InChIKeyDUHCCEWJUFDMHC-UHFFFAOYSA-N
MW189.25 g/mol
LogP-0.50
Rot. Bonds4

About 3-[(2-methyloxan-4-yl)amino]propane-1,2-diol

3-[(2-methyloxan-4-yl)amino]propane-1,2-diol (PubChem CID 66177607) has the molecular formula C9H19NO3 and a molecular weight of 189.25 g/mol. Its IUPAC name is 3-[(2-methyloxan-4-yl)amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[(2-methyloxan-4-yl)amino]propane-1,2-diol
PubChem CID66177607
Molecular FormulaC9H19NO3
Molecular Weight189.25 g/mol
Exact Mass189.14
IUPAC Name3-[(2-methyloxan-4-yl)amino]propane-1,2-diol
SMILESCC1CC(NCC(O)CO)CCO1
InChIInChI=1S/C9H19NO3/c1-7-4-8(2-3-13-7)10-5-9(12)6-11/h7-12H,2-6H2,1H3
InChIKeyDUHCCEWJUFDMHC-UHFFFAOYSA-N
XLogP-0.50
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S,4S,5R)-2-nonylpiperidine-3,4,5-triol
CID 11988371
(2R,3S,4S,5R)-2-hexylpiperidine-3,4,5-triol
CID 46866608
(3R,4S,5S)-5-hexoxypiperidine-3,4-diol
CID 118725591
(2R,3S,4S,5R)-2-propylpiperidine-3,4,5-triol
CID 46884602
(2R,3R,4R,5R,6S)-2-hexyl-6-methylpiperidine-3,4,5-triol
CID 73291920
(3S,4S,5R)-2-nonylpiperidine-3,4,5-triol
CID 168290906
(2R,3S,4S,5R)-2-ethylpiperidine-3,4,5-triol;hydrochloride
CID 57341108
2,6-Diethylpiperidine-3,4,5-triol
CID 78168139
Glucocerebrosidase-IN-1
CID 155527378
(3S,4R,5R)-5-hexoxypiperidine-3,4-diol
CID 51347034
(2S,3R,5S,6R)-2,6-diethylpiperidine-3,4,5-triol;hydrochloride
CID 71747328
(2S,3S,4S,5R)-2-propylpiperidine-3,4,5-triol
CID 118725590

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyloxan-4-yl)amino]propane-1,2-diol?
The IUPAC name of 3-[(2-methyloxan-4-yl)amino]propane-1,2-diol (CID 66177607) is 3-[(2-methyloxan-4-yl)amino]propane-1,2-diol.
What is the SMILES notation for 3-[(2-methyloxan-4-yl)amino]propane-1,2-diol?
The canonical SMILES for 3-[(2-methyloxan-4-yl)amino]propane-1,2-diol is CC1CC(NCC(O)CO)CCO1.
What is the InChIKey of 3-[(2-methyloxan-4-yl)amino]propane-1,2-diol?
The InChIKey is DUHCCEWJUFDMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3/c1-7-4-8(2-3-13-7)10-5-9(12)6-11/h7-12H,2-6H2,1H3.
What are the key properties of 3-[(2-methyloxan-4-yl)amino]propane-1,2-diol?
3-[(2-methyloxan-4-yl)amino]propane-1,2-diol has a molecular weight of 189.25 g/mol, XLogP of -0.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyloxan-4-yl)amino]propane-1,2-diol is sourced from PubChem (CID 66177607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).