1-[3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]phenyl]ethanone

C20H27NO — CID 90986162

IUPAC1-[3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]phenyl]ethanone
SMILESCCN(CC=CC#CC(C)(C)C)Cc1cccc(C(C)=O)c1
InChIInChI=1S/C20H27NO/c1-6-21(14-9-7-8-13-20(3,4)5)16-18-11-10-12-19(15-18)17(2)22/h7,9-12,15H,6,14,16H2,1-5H3
InChIKeyRYGQGBLJGJUZCU-UHFFFAOYSA-N
MW297.44 g/mol
LogP4.32
Rot. Bonds6

About 1-[3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]phenyl]ethanone

1-[3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]phenyl]ethanone (PubChem CID 90986162) has the molecular formula C20H27NO and a molecular weight of 297.44 g/mol. Its IUPAC name is 1-[3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]phenyl]ethanone
PubChem CID90986162
Molecular FormulaC20H27NO
Molecular Weight297.44 g/mol
Exact Mass297.21
IUPAC Name1-[3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]phenyl]ethanone
SMILESCCN(CC=CC#CC(C)(C)C)Cc1cccc(C(C)=O)c1
InChIInChI=1S/C20H27NO/c1-6-21(14-9-7-8-13-20(3,4)5)16-18-11-10-12-19(15-18)17(2)22/h7,9-12,15H,6,14,16H2,1-5H3
InChIKeyRYGQGBLJGJUZCU-UHFFFAOYSA-N
XLogP4.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]phenyl]ethanone?
The IUPAC name of 1-[3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]phenyl]ethanone (CID 90986162) is 1-[3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]phenyl]ethanone is CCN(CC=CC#CC(C)(C)C)Cc1cccc(C(C)=O)c1.
What is the InChIKey of 1-[3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]phenyl]ethanone?
The InChIKey is RYGQGBLJGJUZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO/c1-6-21(14-9-7-8-13-20(3,4)5)16-18-11-10-12-19(15-18)17(2)22/h7,9-12,15H,6,14,16H2,1-5H3.
What are the key properties of 1-[3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]phenyl]ethanone?
1-[3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]phenyl]ethanone has a molecular weight of 297.44 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]phenyl]ethanone is sourced from PubChem (CID 90986162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).