2-[(E)-hept-2-en-6-ynyl]-N,N-dimethylaniline

C15H19N — CID 100947901

IUPAC2-[(E)-hept-2-en-6-ynyl]-N,N-dimethylaniline
SMILESC#CCC/C=C/Cc1ccccc1N(C)C
InChIInChI=1S/C15H19N/c1-4-5-6-7-8-11-14-12-9-10-13-15(14)16(2)3/h1,7-10,12-13H,5-6,11H2,2-3H3/b8-7+
InChIKeyLETQJPMABHFBGP-BQYQJAHWSA-N
MW213.32 g/mol
LogP3.26
Rot. Bonds5

About 2-[(E)-hept-2-en-6-ynyl]-N,N-dimethylaniline

2-[(E)-hept-2-en-6-ynyl]-N,N-dimethylaniline (PubChem CID 100947901) has the molecular formula C15H19N and a molecular weight of 213.32 g/mol. Its IUPAC name is 2-[(E)-hept-2-en-6-ynyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name2-[(E)-hept-2-en-6-ynyl]-N,N-dimethylaniline
PubChem CID100947901
Molecular FormulaC15H19N
Molecular Weight213.32 g/mol
Exact Mass213.15
IUPAC Name2-[(E)-hept-2-en-6-ynyl]-N,N-dimethylaniline
SMILESC#CCC/C=C/Cc1ccccc1N(C)C
InChIInChI=1S/C15H19N/c1-4-5-6-7-8-11-14-12-9-10-13-15(14)16(2)3/h1,7-10,12-13H,5-6,11H2,2-3H3/b8-7+
InChIKeyLETQJPMABHFBGP-BQYQJAHWSA-N
XLogP3.26
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-hept-2-en-6-ynyl]-N,N-dimethylaniline?
The IUPAC name of 2-[(E)-hept-2-en-6-ynyl]-N,N-dimethylaniline (CID 100947901) is 2-[(E)-hept-2-en-6-ynyl]-N,N-dimethylaniline.
What is the SMILES notation for 2-[(E)-hept-2-en-6-ynyl]-N,N-dimethylaniline?
The canonical SMILES for 2-[(E)-hept-2-en-6-ynyl]-N,N-dimethylaniline is C#CCC/C=C/Cc1ccccc1N(C)C.
What is the InChIKey of 2-[(E)-hept-2-en-6-ynyl]-N,N-dimethylaniline?
The InChIKey is LETQJPMABHFBGP-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H19N/c1-4-5-6-7-8-11-14-12-9-10-13-15(14)16(2)3/h1,7-10,12-13H,5-6,11H2,2-3H3/b8-7+.
What are the key properties of 2-[(E)-hept-2-en-6-ynyl]-N,N-dimethylaniline?
2-[(E)-hept-2-en-6-ynyl]-N,N-dimethylaniline has a molecular weight of 213.32 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-hept-2-en-6-ynyl]-N,N-dimethylaniline is sourced from PubChem (CID 100947901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).