1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-4,6,6-trimethylheptan-2-amine

C20H33N — CID 105003611

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-4,6,6-trimethylheptan-2-amine
SMILESCCNC(CC(C)CC(C)(C)C)CC1Cc2ccccc21
InChIInChI=1S/C20H33N/c1-6-21-18(11-15(2)14-20(3,4)5)13-17-12-16-9-7-8-10-19(16)17/h7-10,15,17-18,21H,6,11-14H2,1-5H3
InChIKeyJTPNOLNEHMKRQT-UHFFFAOYSA-N
MW287.49 g/mol
LogP5.16
Rot. Bonds7

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-4,6,6-trimethylheptan-2-amine

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-4,6,6-trimethylheptan-2-amine (PubChem CID 105003611) has the molecular formula C20H33N and a molecular weight of 287.49 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-4,6,6-trimethylheptan-2-amine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-4,6,6-trimethylheptan-2-amine
PubChem CID105003611
Molecular FormulaC20H33N
Molecular Weight287.49 g/mol
Exact Mass287.26
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-4,6,6-trimethylheptan-2-amine
SMILESCCNC(CC(C)CC(C)(C)C)CC1Cc2ccccc21
InChIInChI=1S/C20H33N/c1-6-21-18(11-15(2)14-20(3,4)5)13-17-12-16-9-7-8-10-19(16)17/h7-10,15,17-18,21H,6,11-14H2,1-5H3
InChIKeyJTPNOLNEHMKRQT-UHFFFAOYSA-N
XLogP5.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.49
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-4,6,6-trimethylheptan-2-amine with MolForge

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Related Compounds

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-N-propylhexan-2-amine
CID 105003602
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-methylsulfanylpropan-2-amine
CID 66418997
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-methoxy-4-methyl-N-propylpentan-2-amine
CID 105162790
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-methoxy-3-methylbutan-2-amine
CID 79197333
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-(thian-4-yl)propan-2-amine
CID 105162885
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-4-(furan-2-yl)butan-2-amine
CID 105162710
1-cyclobutyl-N-ethyl-4,6,6-trimethylheptan-2-amine
CID 115863733
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N,3-diethyl-3-methoxypentan-2-amine
CID 116761230
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(1-ethylcyclopentyl)ethanamine
CID 105003535
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3,3-dimethylbutan-2-amine
CID 115716884
1-(3,4-dihydro-2H-chromen-4-yl)-N-ethyl-4,4-dimethylpentan-2-amine
CID 104770351
[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methoxypentan-2-yl]hydrazine
CID 105267173

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-4,6,6-trimethylheptan-2-amine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-4,6,6-trimethylheptan-2-amine (CID 105003611) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-4,6,6-trimethylheptan-2-amine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-4,6,6-trimethylheptan-2-amine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-4,6,6-trimethylheptan-2-amine is CCNC(CC(C)CC(C)(C)C)CC1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-4,6,6-trimethylheptan-2-amine?
The InChIKey is JTPNOLNEHMKRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N/c1-6-21-18(11-15(2)14-20(3,4)5)13-17-12-16-9-7-8-10-19(16)17/h7-10,15,17-18,21H,6,11-14H2,1-5H3.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-4,6,6-trimethylheptan-2-amine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-4,6,6-trimethylheptan-2-amine has a molecular weight of 287.49 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-4,6,6-trimethylheptan-2-amine is sourced from PubChem (CID 105003611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).