(2S)-3-[2-(2-methylprop-2-enoxy)ethylamino]propane-1,2-diol

C9H19NO3 — CID 104929414

IUPAC(2S)-3-[2-(2-methylprop-2-enoxy)ethylamino]propane-1,2-diol
SMILESC=C(C)COCCNC[C@H](O)CO
InChIInChI=1S/C9H19NO3/c1-8(2)7-13-4-3-10-5-9(12)6-11/h9-12H,1,3-7H2,2H3/t9-/m0/s1
InChIKeyWHCLCRIDUYJFOM-VIFPVBQESA-N
MW189.25 g/mol
LogP-0.48
Rot. Bonds8

About (2S)-3-[2-(2-methylprop-2-enoxy)ethylamino]propane-1,2-diol

(2S)-3-[2-(2-methylprop-2-enoxy)ethylamino]propane-1,2-diol (PubChem CID 104929414) has the molecular formula C9H19NO3 and a molecular weight of 189.25 g/mol. Its IUPAC name is (2S)-3-[2-(2-methylprop-2-enoxy)ethylamino]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[2-(2-methylprop-2-enoxy)ethylamino]propane-1,2-diol
PubChem CID104929414
Molecular FormulaC9H19NO3
Molecular Weight189.25 g/mol
Exact Mass189.14
IUPAC Name(2S)-3-[2-(2-methylprop-2-enoxy)ethylamino]propane-1,2-diol
SMILESC=C(C)COCCNC[C@H](O)CO
InChIInChI=1S/C9H19NO3/c1-8(2)7-13-4-3-10-5-9(12)6-11/h9-12H,1,3-7H2,2H3/t9-/m0/s1
InChIKeyWHCLCRIDUYJFOM-VIFPVBQESA-N
XLogP-0.48
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-Propanol, 1-((1,1-dimethylethyl)amino)-3-(2-propenyloxy)-
CID 3067042
1-(Butylamino)-3-prop-2-enoxypropan-2-ol
CID 316364
1,1,1-Trifluoro-3-[2-(2-methylprop-2-enoxy)ethylamino]propan-2-ol
CID 114467711
1-[(3-Methoxypropyl)amino]-3-[(prop-2-en-1-yl)oxy]propan-2-ol
CID 295412
1-(2-Hydroxyethylamino)-3-prop-2-enoxypropan-2-ol
CID 12521259
1-(Ethylamino)-3-prop-2-enoxypropan-2-ol
CID 15323045
1-(2-Methylbutylamino)-3-prop-2-enoxypropan-2-ol
CID 20730053
(2-Hydroxy-3-prop-2-enoxypropyl)-(2-methylbutyl)azanium
CID 20730092
1-Allyloxy-3-n-propylamino-2-propanol
CID 21430399
2-(2,3-Dihydroxypropylamino)ethyl 2-methylprop-2-enoate
CID 57676907
1-(Methylamino)-3-(2-methylprop-2-enylperoxy)propan-2-ol
CID 89432294
1-[(2-Methyl-3-prop-2-enoxypropyl)amino]-3-prop-2-enoxypropan-2-ol
CID 90244807

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-(2-methylprop-2-enoxy)ethylamino]propane-1,2-diol?
The IUPAC name of (2S)-3-[2-(2-methylprop-2-enoxy)ethylamino]propane-1,2-diol (CID 104929414) is (2S)-3-[2-(2-methylprop-2-enoxy)ethylamino]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[2-(2-methylprop-2-enoxy)ethylamino]propane-1,2-diol?
The canonical SMILES for (2S)-3-[2-(2-methylprop-2-enoxy)ethylamino]propane-1,2-diol is C=C(C)COCCNC[C@H](O)CO.
What is the InChIKey of (2S)-3-[2-(2-methylprop-2-enoxy)ethylamino]propane-1,2-diol?
The InChIKey is WHCLCRIDUYJFOM-VIFPVBQESA-N. The full InChI is InChI=1S/C9H19NO3/c1-8(2)7-13-4-3-10-5-9(12)6-11/h9-12H,1,3-7H2,2H3/t9-/m0/s1.
What are the key properties of (2S)-3-[2-(2-methylprop-2-enoxy)ethylamino]propane-1,2-diol?
(2S)-3-[2-(2-methylprop-2-enoxy)ethylamino]propane-1,2-diol has a molecular weight of 189.25 g/mol, XLogP of -0.48, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-(2-methylprop-2-enoxy)ethylamino]propane-1,2-diol is sourced from PubChem (CID 104929414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).