(E)-6,6-dimethyl-N-(naphthalen-2-ylmethyl)-N-(trideuteriomethyl)hept-2-en-4-yn-1-amine

C21H25N — CID 169438909

IUPAC(E)-6,6-dimethyl-N-(naphthalen-2-ylmethyl)-N-(trideuteriomethyl)hept-2-en-4-yn-1-amine
SMILES[2H]C([2H])([2H])N(C/C=C/C#CC(C)(C)C)Cc1ccc2ccccc2c1
InChIInChI=1S/C21H25N/c1-21(2,3)14-8-5-9-15-22(4)17-18-12-13-19-10-6-7-11-20(19)16-18/h5-7,9-13,16H,15,17H2,1-4H3/b9-5+/i4D3
InChIKeyFMMRYPSASRYXIN-LENGOLOBSA-N
MW294.46 g/mol
LogP4.88
Rot. Bonds5

About (E)-6,6-dimethyl-N-(naphthalen-2-ylmethyl)-N-(trideuteriomethyl)hept-2-en-4-yn-1-amine

(E)-6,6-dimethyl-N-(naphthalen-2-ylmethyl)-N-(trideuteriomethyl)hept-2-en-4-yn-1-amine (PubChem CID 169438909) has the molecular formula C21H25N and a molecular weight of 294.46 g/mol. Its IUPAC name is (E)-6,6-dimethyl-N-(naphthalen-2-ylmethyl)-N-(trideuteriomethyl)hept-2-en-4-yn-1-amine.

Molecular Properties

Compound Name(E)-6,6-dimethyl-N-(naphthalen-2-ylmethyl)-N-(trideuteriomethyl)hept-2-en-4-yn-1-amine
PubChem CID169438909
Molecular FormulaC21H25N
Molecular Weight294.46 g/mol
Exact Mass294.22
IUPAC Name(E)-6,6-dimethyl-N-(naphthalen-2-ylmethyl)-N-(trideuteriomethyl)hept-2-en-4-yn-1-amine
SMILES[2H]C([2H])([2H])N(C/C=C/C#CC(C)(C)C)Cc1ccc2ccccc2c1
InChIInChI=1S/C21H25N/c1-21(2,3)14-8-5-9-15-22(4)17-18-12-13-19-10-6-7-11-20(19)16-18/h5-7,9-13,16H,15,17H2,1-4H3/b9-5+/i4D3
InChIKeyFMMRYPSASRYXIN-LENGOLOBSA-N
XLogP4.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 54.88
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 (E)-6,6-dimethyl-N-(naphthalen-2-ylmethyl)-N-(trideuteriomethyl)hept-2-en-4-yn-1-amine?
The IUPAC name of (E)-6,6-dimethyl-N-(naphthalen-2-ylmethyl)-N-(trideuteriomethyl)hept-2-en-4-yn-1-amine (CID 169438909) is (E)-6,6-dimethyl-N-(naphthalen-2-ylmethyl)-N-(trideuteriomethyl)hept-2-en-4-yn-1-amine.
What is the SMILES notation for (E)-6,6-dimethyl-N-(naphthalen-2-ylmethyl)-N-(trideuteriomethyl)hept-2-en-4-yn-1-amine?
The canonical SMILES for (E)-6,6-dimethyl-N-(naphthalen-2-ylmethyl)-N-(trideuteriomethyl)hept-2-en-4-yn-1-amine is [2H]C([2H])([2H])N(C/C=C/C#CC(C)(C)C)Cc1ccc2ccccc2c1.
What is the InChIKey of (E)-6,6-dimethyl-N-(naphthalen-2-ylmethyl)-N-(trideuteriomethyl)hept-2-en-4-yn-1-amine?
The InChIKey is FMMRYPSASRYXIN-LENGOLOBSA-N. The full InChI is InChI=1S/C21H25N/c1-21(2,3)14-8-5-9-15-22(4)17-18-12-13-19-10-6-7-11-20(19)16-18/h5-7,9-13,16H,15,17H2,1-4H3/b9-5+/i4D3.
What are the key properties of (E)-6,6-dimethyl-N-(naphthalen-2-ylmethyl)-N-(trideuteriomethyl)hept-2-en-4-yn-1-amine?
(E)-6,6-dimethyl-N-(naphthalen-2-ylmethyl)-N-(trideuteriomethyl)hept-2-en-4-yn-1-amine has a molecular weight of 294.46 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6,6-dimethyl-N-(naphthalen-2-ylmethyl)-N-(trideuteriomethyl)hept-2-en-4-yn-1-amine is sourced from PubChem (CID 169438909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).