1,1-dideuterio-N-[(2S)-1-(19F)fluoro-3-phenylpropan-2-yl]-N-methylprop-2-yn-1-amine

C13H16FN — CID 57334118

IUPAC1,1-dideuterio-N-[(2S)-1-(19F)fluoro-3-phenylpropan-2-yl]-N-methylprop-2-yn-1-amine
SMILES[2H]C([2H])(C#C)N(C)[C@H](C[19F])Cc1ccccc1
InChIInChI=1S/C13H16FN/c1-3-9-15(2)13(11-14)10-12-7-5-4-6-8-12/h1,4-8,13H,9-11H2,2H3/t13-/m0/s1/i9D2,14+0
InChIKeyFPPVPPCQNSSPGJ-VKOYJXRCSA-N
MW207.29 g/mol
LogP2.13
Rot. Bonds5

About 1,1-dideuterio-N-[(2S)-1-(19F)fluoro-3-phenylpropan-2-yl]-N-methylprop-2-yn-1-amine

1,1-dideuterio-N-[(2S)-1-(19F)fluoro-3-phenylpropan-2-yl]-N-methylprop-2-yn-1-amine (PubChem CID 57334118) has the molecular formula C13H16FN and a molecular weight of 207.29 g/mol. Its IUPAC name is 1,1-dideuterio-N-[(2S)-1-(19F)fluoro-3-phenylpropan-2-yl]-N-methylprop-2-yn-1-amine.

Molecular Properties

Compound Name1,1-dideuterio-N-[(2S)-1-(19F)fluoro-3-phenylpropan-2-yl]-N-methylprop-2-yn-1-amine
PubChem CID57334118
Molecular FormulaC13H16FN
Molecular Weight207.29 g/mol
Exact Mass207.14
IUPAC Name1,1-dideuterio-N-[(2S)-1-(19F)fluoro-3-phenylpropan-2-yl]-N-methylprop-2-yn-1-amine
SMILES[2H]C([2H])(C#C)N(C)[C@H](C[19F])Cc1ccccc1
InChIInChI=1S/C13H16FN/c1-3-9-15(2)13(11-14)10-12-7-5-4-6-8-12/h1,4-8,13H,9-11H2,2H3/t13-/m0/s1/i9D2,14+0
InChIKeyFPPVPPCQNSSPGJ-VKOYJXRCSA-N
XLogP2.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-2-chloro-3-phenylpropyl]-1,1-dideuterio-N-methylprop-2-yn-1-amine;1,1-dideuterio-N-[(2S)-1-(18F)fluoro-3-phenylpropan-2-yl]-N-methylprop-2-yn-1-amine;1,1-dideuterio-N-[(2R)-2-(18F)fluoro-3-phenylpropyl]-N-methylprop-2-yn-1-amine
CID 161135171
bis(1,1-dideuterio-N-methyl-N-[(2R)-1-phenylpropan-2-yl]prop-2-yn-1-amine);hydrochloride
CID 159530490
N-(2-chloro-3-phenylpropyl)-1,1-dideuterio-N-methylprop-2-yn-1-amine;2-[1,1-dideuterioprop-2-ynyl(methyl)amino]-3-phenylpropan-1-ol
CID 162055633
2-[[(2S)-1-fluoro-3-phenylpropan-2-yl]-methylamino]acetonitrile
CID 56595273
(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine
CID 87223086
(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine chloride
CID 45114220
1,1-dideuterio-N-[(2R)-1-phenylpropan-2-yl]-N-(trideuteriomethyl)prop-2-yn-1-amine;1,1-dideuterioprop-2-yn-1-ol;(2R)-1-phenyl-N-(trideuteriomethyl)propan-2-amine
CID 159451749
N,N-dimethyl-1-phenylbutan-2-amine
CID 14527584
[2-[methyl(sulfamoyl)amino]-3-phenylpropyl]benzene
CID 155181880
(2S)-1-fluoro-N-methyl-3-phenyl-N-prop-2-ynylpropan-2-amine oxide
CID 88559784
ethyl 2-[(2S)-2-[methyl(prop-2-ynyl)amino]-3-phenylpropoxy]acetate
CID 56599357
2-[(1-(18F)fluoro-2-phenylethyl)-methylamino]acetonitrile
CID 56595279

Frequently Asked Questions

What is the IUPAC name of 1,1-dideuterio-N-[(2S)-1-(19F)fluoro-3-phenylpropan-2-yl]-N-methylprop-2-yn-1-amine?
The IUPAC name of 1,1-dideuterio-N-[(2S)-1-(19F)fluoro-3-phenylpropan-2-yl]-N-methylprop-2-yn-1-amine (CID 57334118) is 1,1-dideuterio-N-[(2S)-1-(19F)fluoro-3-phenylpropan-2-yl]-N-methylprop-2-yn-1-amine.
What is the SMILES notation for 1,1-dideuterio-N-[(2S)-1-(19F)fluoro-3-phenylpropan-2-yl]-N-methylprop-2-yn-1-amine?
The canonical SMILES for 1,1-dideuterio-N-[(2S)-1-(19F)fluoro-3-phenylpropan-2-yl]-N-methylprop-2-yn-1-amine is [2H]C([2H])(C#C)N(C)[C@H](C[19F])Cc1ccccc1.
What is the InChIKey of 1,1-dideuterio-N-[(2S)-1-(19F)fluoro-3-phenylpropan-2-yl]-N-methylprop-2-yn-1-amine?
The InChIKey is FPPVPPCQNSSPGJ-VKOYJXRCSA-N. The full InChI is InChI=1S/C13H16FN/c1-3-9-15(2)13(11-14)10-12-7-5-4-6-8-12/h1,4-8,13H,9-11H2,2H3/t13-/m0/s1/i9D2,14+0.
What are the key properties of 1,1-dideuterio-N-[(2S)-1-(19F)fluoro-3-phenylpropan-2-yl]-N-methylprop-2-yn-1-amine?
1,1-dideuterio-N-[(2S)-1-(19F)fluoro-3-phenylpropan-2-yl]-N-methylprop-2-yn-1-amine has a molecular weight of 207.29 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dideuterio-N-[(2S)-1-(19F)fluoro-3-phenylpropan-2-yl]-N-methylprop-2-yn-1-amine is sourced from PubChem (CID 57334118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).