(4R,5S)-2-phenyl-4-[(E)-prop-1-enyl]-1,3-dioxan-5-amine

C13H17NO2 — CID 167196970

IUPAC(4R,5S)-2-phenyl-4-[(E)-prop-1-enyl]-1,3-dioxan-5-amine
SMILESC/C=C/[C@H]1OC(c2ccccc2)OC[C@@H]1N
InChIInChI=1S/C13H17NO2/c1-2-6-12-11(14)9-15-13(16-12)10-7-4-3-5-8-10/h2-8,11-13H,9,14H2,1H3/b6-2+/t11-,12+,13?/m0/s1
InChIKeyAADDPVRCYSVWME-UEVRIQCWSA-N
MW219.28 g/mol
LogP2.00
Rot. Bonds2

About (4R,5S)-2-phenyl-4-[(E)-prop-1-enyl]-1,3-dioxan-5-amine

(4R,5S)-2-phenyl-4-[(E)-prop-1-enyl]-1,3-dioxan-5-amine (PubChem CID 167196970) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (4R,5S)-2-phenyl-4-[(E)-prop-1-enyl]-1,3-dioxan-5-amine.

Molecular Properties

Compound Name(4R,5S)-2-phenyl-4-[(E)-prop-1-enyl]-1,3-dioxan-5-amine
PubChem CID167196970
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(4R,5S)-2-phenyl-4-[(E)-prop-1-enyl]-1,3-dioxan-5-amine
SMILESC/C=C/[C@H]1OC(c2ccccc2)OC[C@@H]1N
InChIInChI=1S/C13H17NO2/c1-2-6-12-11(14)9-15-13(16-12)10-7-4-3-5-8-10/h2-8,11-13H,9,14H2,1H3/b6-2+/t11-,12+,13?/m0/s1
InChIKeyAADDPVRCYSVWME-UEVRIQCWSA-N
XLogP2.00
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]prop-2-enoic acid
CID 70003261
2-phenyl-1,3-dioxolan-4-ol
CID 23288237
4-tert-butyl-2-phenyl-1,3-dioxolane
CID 13289090
4-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)but-3-enoic acid
CID 71336233
(2S,4R,4aR,6R,8aS)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carbaldehyde
CID 680159
(4S,5R)-4-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 90322628
(4S,5R)-4-[(4R,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 102461331
(4S,5S)-4-[(4S,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 176837277
(1R,2R,4R,7S,9R,12R)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,7]tridecane
CID 15481441
(5R)-4-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 22309099
(4R)-5-[(1S)-1-methoxy-2-oxoethoxy]-2-phenyl-1,3-dioxane-4-carbaldehyde
CID 135041449
(1R,10R)-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 144720661

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-2-phenyl-4-[(E)-prop-1-enyl]-1,3-dioxan-5-amine?
The IUPAC name of (4R,5S)-2-phenyl-4-[(E)-prop-1-enyl]-1,3-dioxan-5-amine (CID 167196970) is (4R,5S)-2-phenyl-4-[(E)-prop-1-enyl]-1,3-dioxan-5-amine.
What is the SMILES notation for (4R,5S)-2-phenyl-4-[(E)-prop-1-enyl]-1,3-dioxan-5-amine?
The canonical SMILES for (4R,5S)-2-phenyl-4-[(E)-prop-1-enyl]-1,3-dioxan-5-amine is C/C=C/[C@H]1OC(c2ccccc2)OC[C@@H]1N.
What is the InChIKey of (4R,5S)-2-phenyl-4-[(E)-prop-1-enyl]-1,3-dioxan-5-amine?
The InChIKey is AADDPVRCYSVWME-UEVRIQCWSA-N. The full InChI is InChI=1S/C13H17NO2/c1-2-6-12-11(14)9-15-13(16-12)10-7-4-3-5-8-10/h2-8,11-13H,9,14H2,1H3/b6-2+/t11-,12+,13?/m0/s1.
What are the key properties of (4R,5S)-2-phenyl-4-[(E)-prop-1-enyl]-1,3-dioxan-5-amine?
(4R,5S)-2-phenyl-4-[(E)-prop-1-enyl]-1,3-dioxan-5-amine has a molecular weight of 219.28 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-2-phenyl-4-[(E)-prop-1-enyl]-1,3-dioxan-5-amine is sourced from PubChem (CID 167196970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).