3-(4-azidophenyl)-1,1,1-trideuterio-N-prop-2-ynyl-N-(trideuteriomethyl)propan-2-amine

C13H16N4 — CID 131699067

IUPAC3-(4-azidophenyl)-1,1,1-trideuterio-N-prop-2-ynyl-N-(trideuteriomethyl)propan-2-amine
SMILES[2H]C([2H])([2H])C(Cc1ccc(N=[N+]=[N-])cc1)N(CC#C)C([2H])([2H])[2H]
InChIInChI=1S/C13H16N4/c1-4-9-17(3)11(2)10-12-5-7-13(8-6-12)15-16-14/h1,5-8,11H,9-10H2,2-3H3/i2D3,3D3
InChIKeySADKAPHQXBJOKD-XERRXZQWSA-N
MW234.34 g/mol
LogP3.12
Rot. Bonds7

About 3-(4-azidophenyl)-1,1,1-trideuterio-N-prop-2-ynyl-N-(trideuteriomethyl)propan-2-amine

3-(4-azidophenyl)-1,1,1-trideuterio-N-prop-2-ynyl-N-(trideuteriomethyl)propan-2-amine (PubChem CID 131699067) has the molecular formula C13H16N4 and a molecular weight of 234.34 g/mol. Its IUPAC name is 3-(4-azidophenyl)-1,1,1-trideuterio-N-prop-2-ynyl-N-(trideuteriomethyl)propan-2-amine.

Molecular Properties

Compound Name3-(4-azidophenyl)-1,1,1-trideuterio-N-prop-2-ynyl-N-(trideuteriomethyl)propan-2-amine
PubChem CID131699067
Molecular FormulaC13H16N4
Molecular Weight234.34 g/mol
Exact Mass234.18
IUPAC Name3-(4-azidophenyl)-1,1,1-trideuterio-N-prop-2-ynyl-N-(trideuteriomethyl)propan-2-amine
SMILES[2H]C([2H])([2H])C(Cc1ccc(N=[N+]=[N-])cc1)N(CC#C)C([2H])([2H])[2H]
InChIInChI=1S/C13H16N4/c1-4-9-17(3)11(2)10-12-5-7-13(8-6-12)15-16-14/h1,5-8,11H,9-10H2,2-3H3/i2D3,3D3
InChIKeySADKAPHQXBJOKD-XERRXZQWSA-N
XLogP3.12
TPSA52.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-azidophenyl)-1,1,1-trideuterio-N-prop-2-ynyl-N-(trideuteriomethyl)propan-2-amine?
The IUPAC name of 3-(4-azidophenyl)-1,1,1-trideuterio-N-prop-2-ynyl-N-(trideuteriomethyl)propan-2-amine (CID 131699067) is 3-(4-azidophenyl)-1,1,1-trideuterio-N-prop-2-ynyl-N-(trideuteriomethyl)propan-2-amine.
What is the SMILES notation for 3-(4-azidophenyl)-1,1,1-trideuterio-N-prop-2-ynyl-N-(trideuteriomethyl)propan-2-amine?
The canonical SMILES for 3-(4-azidophenyl)-1,1,1-trideuterio-N-prop-2-ynyl-N-(trideuteriomethyl)propan-2-amine is [2H]C([2H])([2H])C(Cc1ccc(N=[N+]=[N-])cc1)N(CC#C)C([2H])([2H])[2H].
What is the InChIKey of 3-(4-azidophenyl)-1,1,1-trideuterio-N-prop-2-ynyl-N-(trideuteriomethyl)propan-2-amine?
The InChIKey is SADKAPHQXBJOKD-XERRXZQWSA-N. The full InChI is InChI=1S/C13H16N4/c1-4-9-17(3)11(2)10-12-5-7-13(8-6-12)15-16-14/h1,5-8,11H,9-10H2,2-3H3/i2D3,3D3.
What are the key properties of 3-(4-azidophenyl)-1,1,1-trideuterio-N-prop-2-ynyl-N-(trideuteriomethyl)propan-2-amine?
3-(4-azidophenyl)-1,1,1-trideuterio-N-prop-2-ynyl-N-(trideuteriomethyl)propan-2-amine has a molecular weight of 234.34 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-azidophenyl)-1,1,1-trideuterio-N-prop-2-ynyl-N-(trideuteriomethyl)propan-2-amine is sourced from PubChem (CID 131699067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).