(E)-8,8-dimethyl-2-naphthalen-1-ylnon-4-en-6-yn-2-amine

C21H25N — CID 142761663

IUPAC(E)-8,8-dimethyl-2-naphthalen-1-ylnon-4-en-6-yn-2-amine
SMILESCC(C)(C)C#C/C=C/CC(C)(N)c1cccc2ccccc12
InChIInChI=1S/C21H25N/c1-20(2,3)15-8-5-9-16-21(4,22)19-14-10-12-17-11-6-7-13-18(17)19/h5-7,9-14H,16,22H2,1-4H3/b9-5+
InChIKeyCZOQXWKWQVERJU-WEVVVXLNSA-N
MW291.44 g/mol
LogP5.01
Rot. Bonds3

About (E)-8,8-dimethyl-2-naphthalen-1-ylnon-4-en-6-yn-2-amine

(E)-8,8-dimethyl-2-naphthalen-1-ylnon-4-en-6-yn-2-amine (PubChem CID 142761663) has the molecular formula C21H25N and a molecular weight of 291.44 g/mol. Its IUPAC name is (E)-8,8-dimethyl-2-naphthalen-1-ylnon-4-en-6-yn-2-amine.

Molecular Properties

Compound Name(E)-8,8-dimethyl-2-naphthalen-1-ylnon-4-en-6-yn-2-amine
PubChem CID142761663
Molecular FormulaC21H25N
Molecular Weight291.44 g/mol
Exact Mass291.20
IUPAC Name(E)-8,8-dimethyl-2-naphthalen-1-ylnon-4-en-6-yn-2-amine
SMILESCC(C)(C)C#C/C=C/CC(C)(N)c1cccc2ccccc12
InChIInChI=1S/C21H25N/c1-20(2,3)15-8-5-9-16-21(4,22)19-14-10-12-17-11-6-7-13-18(17)19/h5-7,9-14H,16,22H2,1-4H3/b9-5+
InChIKeyCZOQXWKWQVERJU-WEVVVXLNSA-N
XLogP5.01
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.44
LogP ≤ 55.01
H-Bond Donors ≤ 51
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)-8,8-dimethyl-2-naphthalen-1-ylnon-4-en-6-yn-2-amine?
The IUPAC name of (E)-8,8-dimethyl-2-naphthalen-1-ylnon-4-en-6-yn-2-amine (CID 142761663) is (E)-8,8-dimethyl-2-naphthalen-1-ylnon-4-en-6-yn-2-amine.
What is the SMILES notation for (E)-8,8-dimethyl-2-naphthalen-1-ylnon-4-en-6-yn-2-amine?
The canonical SMILES for (E)-8,8-dimethyl-2-naphthalen-1-ylnon-4-en-6-yn-2-amine is CC(C)(C)C#C/C=C/CC(C)(N)c1cccc2ccccc12.
What is the InChIKey of (E)-8,8-dimethyl-2-naphthalen-1-ylnon-4-en-6-yn-2-amine?
The InChIKey is CZOQXWKWQVERJU-WEVVVXLNSA-N. The full InChI is InChI=1S/C21H25N/c1-20(2,3)15-8-5-9-16-21(4,22)19-14-10-12-17-11-6-7-13-18(17)19/h5-7,9-14H,16,22H2,1-4H3/b9-5+.
What are the key properties of (E)-8,8-dimethyl-2-naphthalen-1-ylnon-4-en-6-yn-2-amine?
(E)-8,8-dimethyl-2-naphthalen-1-ylnon-4-en-6-yn-2-amine has a molecular weight of 291.44 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-8,8-dimethyl-2-naphthalen-1-ylnon-4-en-6-yn-2-amine is sourced from PubChem (CID 142761663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).