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

C9H19NO3 — CID 104866602

IUPAC(2S)-3-[(4-methyloxan-4-yl)amino]propane-1,2-diol
SMILESCC1(NC[C@H](O)CO)CCOCC1
InChIInChI=1S/C9H19NO3/c1-9(2-4-13-5-3-9)10-6-8(12)7-11/h8,10-12H,2-7H2,1H3/t8-/m0/s1
InChIKeyLESQFJGNFBFROD-QMMMGPOBSA-N
MW189.25 g/mol
LogP-0.50
Rot. Bonds4

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

(2S)-3-[(4-methyloxan-4-yl)amino]propane-1,2-diol (PubChem CID 104866602) has the molecular formula C9H19NO3 and a molecular weight of 189.25 g/mol. Its IUPAC name is (2S)-3-[(4-methyloxan-4-yl)amino]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[(4-methyloxan-4-yl)amino]propane-1,2-diol
PubChem CID104866602
Molecular FormulaC9H19NO3
Molecular Weight189.25 g/mol
Exact Mass189.14
IUPAC Name(2S)-3-[(4-methyloxan-4-yl)amino]propane-1,2-diol
SMILESCC1(NC[C@H](O)CO)CCOCC1
InChIInChI=1S/C9H19NO3/c1-9(2-4-13-5-3-9)10-6-8(12)7-11/h8,10-12H,2-7H2,1H3/t8-/m0/s1
InChIKeyLESQFJGNFBFROD-QMMMGPOBSA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(4-methyloxan-4-yl)amino]propane-1,2-diol?
The IUPAC name of (2S)-3-[(4-methyloxan-4-yl)amino]propane-1,2-diol (CID 104866602) is (2S)-3-[(4-methyloxan-4-yl)amino]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[(4-methyloxan-4-yl)amino]propane-1,2-diol?
The canonical SMILES for (2S)-3-[(4-methyloxan-4-yl)amino]propane-1,2-diol is CC1(NC[C@H](O)CO)CCOCC1.
What is the InChIKey of (2S)-3-[(4-methyloxan-4-yl)amino]propane-1,2-diol?
The InChIKey is LESQFJGNFBFROD-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H19NO3/c1-9(2-4-13-5-3-9)10-6-8(12)7-11/h8,10-12H,2-7H2,1H3/t8-/m0/s1.
What are the key properties of (2S)-3-[(4-methyloxan-4-yl)amino]propane-1,2-diol?
(2S)-3-[(4-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 (2S)-3-[(4-methyloxan-4-yl)amino]propane-1,2-diol is sourced from PubChem (CID 104866602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).