(1R)-1-[(2S)-3,4-dihydro-2H-chromen-2-yl]-2-(prop-2-enylamino)ethanol

C14H19NO2 — CID 125486890

IUPAC(1R)-1-[(2S)-3,4-dihydro-2H-chromen-2-yl]-2-(prop-2-enylamino)ethanol
SMILESC=CCNC[C@@H](O)[C@@H]1CCc2ccccc2O1
InChIInChI=1S/C14H19NO2/c1-2-9-15-10-12(16)14-8-7-11-5-3-4-6-13(11)17-14/h2-6,12,14-16H,1,7-10H2/t12-,14+/m1/s1
InChIKeyVUNDEVOKFIWHHG-OCCSQVGLSA-N
MW233.31 g/mol
LogP1.52
Rot. Bonds5

About (1R)-1-[(2S)-3,4-dihydro-2H-chromen-2-yl]-2-(prop-2-enylamino)ethanol

(1R)-1-[(2S)-3,4-dihydro-2H-chromen-2-yl]-2-(prop-2-enylamino)ethanol (PubChem CID 125486890) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is (1R)-1-[(2S)-3,4-dihydro-2H-chromen-2-yl]-2-(prop-2-enylamino)ethanol.

Molecular Properties

Compound Name(1R)-1-[(2S)-3,4-dihydro-2H-chromen-2-yl]-2-(prop-2-enylamino)ethanol
PubChem CID125486890
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name(1R)-1-[(2S)-3,4-dihydro-2H-chromen-2-yl]-2-(prop-2-enylamino)ethanol
SMILESC=CCNC[C@@H](O)[C@@H]1CCc2ccccc2O1
InChIInChI=1S/C14H19NO2/c1-2-9-15-10-12(16)14-8-7-11-5-3-4-6-13(11)17-14/h2-6,12,14-16H,1,7-10H2/t12-,14+/m1/s1
InChIKeyVUNDEVOKFIWHHG-OCCSQVGLSA-N
XLogP1.52
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(2S)-3,4-dihydro-2H-chromen-2-yl]-2-(prop-2-enylamino)ethanol?
The IUPAC name of (1R)-1-[(2S)-3,4-dihydro-2H-chromen-2-yl]-2-(prop-2-enylamino)ethanol (CID 125486890) is (1R)-1-[(2S)-3,4-dihydro-2H-chromen-2-yl]-2-(prop-2-enylamino)ethanol.
What is the SMILES notation for (1R)-1-[(2S)-3,4-dihydro-2H-chromen-2-yl]-2-(prop-2-enylamino)ethanol?
The canonical SMILES for (1R)-1-[(2S)-3,4-dihydro-2H-chromen-2-yl]-2-(prop-2-enylamino)ethanol is C=CCNC[C@@H](O)[C@@H]1CCc2ccccc2O1.
What is the InChIKey of (1R)-1-[(2S)-3,4-dihydro-2H-chromen-2-yl]-2-(prop-2-enylamino)ethanol?
The InChIKey is VUNDEVOKFIWHHG-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H19NO2/c1-2-9-15-10-12(16)14-8-7-11-5-3-4-6-13(11)17-14/h2-6,12,14-16H,1,7-10H2/t12-,14+/m1/s1.
What are the key properties of (1R)-1-[(2S)-3,4-dihydro-2H-chromen-2-yl]-2-(prop-2-enylamino)ethanol?
(1R)-1-[(2S)-3,4-dihydro-2H-chromen-2-yl]-2-(prop-2-enylamino)ethanol has a molecular weight of 233.31 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(2S)-3,4-dihydro-2H-chromen-2-yl]-2-(prop-2-enylamino)ethanol is sourced from PubChem (CID 125486890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).