3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]-N-ethylaniline

C20H30N2 — CID 173333304

IUPAC3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]-N-ethylaniline
SMILESCCNc1cccc(CN(CC)CC=CC#CC(C)(C)C)c1
InChIInChI=1S/C20H30N2/c1-6-21-19-13-11-12-18(16-19)17-22(7-2)15-10-8-9-14-20(3,4)5/h8,10-13,16,21H,6-7,15,17H2,1-5H3
InChIKeyAKWFOTZUFSSBRJ-UHFFFAOYSA-N
MW298.47 g/mol
LogP4.55
Rot. Bonds7

About 3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]-N-ethylaniline

3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]-N-ethylaniline (PubChem CID 173333304) has the molecular formula C20H30N2 and a molecular weight of 298.47 g/mol. Its IUPAC name is 3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]-N-ethylaniline.

Molecular Properties

Compound Name3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]-N-ethylaniline
PubChem CID173333304
Molecular FormulaC20H30N2
Molecular Weight298.47 g/mol
Exact Mass298.24
IUPAC Name3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]-N-ethylaniline
SMILESCCNc1cccc(CN(CC)CC=CC#CC(C)(C)C)c1
InChIInChI=1S/C20H30N2/c1-6-21-19-13-11-12-18(16-19)17-22(7-2)15-10-8-9-14-20(3,4)5/h8,10-13,16,21H,6-7,15,17H2,1-5H3
InChIKeyAKWFOTZUFSSBRJ-UHFFFAOYSA-N
XLogP4.55
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 54.55
H-Bond Donors ≤ 51
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 3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]-N-ethylaniline?
The IUPAC name of 3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]-N-ethylaniline (CID 173333304) is 3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]-N-ethylaniline.
What is the SMILES notation for 3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]-N-ethylaniline?
The canonical SMILES for 3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]-N-ethylaniline is CCNc1cccc(CN(CC)CC=CC#CC(C)(C)C)c1.
What is the InChIKey of 3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]-N-ethylaniline?
The InChIKey is AKWFOTZUFSSBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2/c1-6-21-19-13-11-12-18(16-19)17-22(7-2)15-10-8-9-14-20(3,4)5/h8,10-13,16,21H,6-7,15,17H2,1-5H3.
What are the key properties of 3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]-N-ethylaniline?
3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]-N-ethylaniline has a molecular weight of 298.47 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]-N-ethylaniline is sourced from PubChem (CID 173333304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).