(2R)-2-deuterio-1-(2,3,4,5,6-pentadeuteriophenyl)-N-prop-2-ynyl-N-(trideuteriomethyl)propan-2-amine

C13H17N — CID 59568740

IUPAC(2R)-2-deuterio-1-(2,3,4,5,6-pentadeuteriophenyl)-N-prop-2-ynyl-N-(trideuteriomethyl)propan-2-amine
SMILES[2H]c1c([2H])c([2H])c(C[C@@]([2H])(C)N(CC#C)C([2H])([2H])[2H])c([2H])c1[2H]
InChIInChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1/i3D3,5D,6D,7D,8D,9D,12D
InChIKeyMEZLKOACVSPNER-VTJWVBFQSA-N
MW196.34 g/mol
LogP2.18
Rot. Bonds5

About (2R)-2-deuterio-1-(2,3,4,5,6-pentadeuteriophenyl)-N-prop-2-ynyl-N-(trideuteriomethyl)propan-2-amine

(2R)-2-deuterio-1-(2,3,4,5,6-pentadeuteriophenyl)-N-prop-2-ynyl-N-(trideuteriomethyl)propan-2-amine (PubChem CID 59568740) has the molecular formula C13H17N and a molecular weight of 196.34 g/mol. Its IUPAC name is (2R)-2-deuterio-1-(2,3,4,5,6-pentadeuteriophenyl)-N-prop-2-ynyl-N-(trideuteriomethyl)propan-2-amine.

Molecular Properties

Compound Name(2R)-2-deuterio-1-(2,3,4,5,6-pentadeuteriophenyl)-N-prop-2-ynyl-N-(trideuteriomethyl)propan-2-amine
PubChem CID59568740
Molecular FormulaC13H17N
Molecular Weight196.34 g/mol
Exact Mass196.19
IUPAC Name(2R)-2-deuterio-1-(2,3,4,5,6-pentadeuteriophenyl)-N-prop-2-ynyl-N-(trideuteriomethyl)propan-2-amine
SMILES[2H]c1c([2H])c([2H])c(C[C@@]([2H])(C)N(CC#C)C([2H])([2H])[2H])c([2H])c1[2H]
InChIInChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1/i3D3,5D,6D,7D,8D,9D,12D
InChIKeyMEZLKOACVSPNER-VTJWVBFQSA-N
XLogP2.18
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.34
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-deuterio-1-(2,3,4,5,6-pentadeuteriophenyl)-N-prop-2-ynyl-N-(trideuteriomethyl)propan-2-amine?
The IUPAC name of (2R)-2-deuterio-1-(2,3,4,5,6-pentadeuteriophenyl)-N-prop-2-ynyl-N-(trideuteriomethyl)propan-2-amine (CID 59568740) is (2R)-2-deuterio-1-(2,3,4,5,6-pentadeuteriophenyl)-N-prop-2-ynyl-N-(trideuteriomethyl)propan-2-amine.
What is the SMILES notation for (2R)-2-deuterio-1-(2,3,4,5,6-pentadeuteriophenyl)-N-prop-2-ynyl-N-(trideuteriomethyl)propan-2-amine?
The canonical SMILES for (2R)-2-deuterio-1-(2,3,4,5,6-pentadeuteriophenyl)-N-prop-2-ynyl-N-(trideuteriomethyl)propan-2-amine is [2H]c1c([2H])c([2H])c(C[C@@]([2H])(C)N(CC#C)C([2H])([2H])[2H])c([2H])c1[2H].
What is the InChIKey of (2R)-2-deuterio-1-(2,3,4,5,6-pentadeuteriophenyl)-N-prop-2-ynyl-N-(trideuteriomethyl)propan-2-amine?
The InChIKey is MEZLKOACVSPNER-VTJWVBFQSA-N. The full InChI is InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1/i3D3,5D,6D,7D,8D,9D,12D.
What are the key properties of (2R)-2-deuterio-1-(2,3,4,5,6-pentadeuteriophenyl)-N-prop-2-ynyl-N-(trideuteriomethyl)propan-2-amine?
(2R)-2-deuterio-1-(2,3,4,5,6-pentadeuteriophenyl)-N-prop-2-ynyl-N-(trideuteriomethyl)propan-2-amine has a molecular weight of 196.34 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-deuterio-1-(2,3,4,5,6-pentadeuteriophenyl)-N-prop-2-ynyl-N-(trideuteriomethyl)propan-2-amine is sourced from PubChem (CID 59568740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).