1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N,3-diethyl-3-methoxypentan-2-amine

C18H29NO — CID 116761230

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N,3-diethyl-3-methoxypentan-2-amine
SMILESCCNC(CC1Cc2ccccc21)C(CC)(CC)OC
InChIInChI=1S/C18H29NO/c1-5-18(6-2,20-4)17(19-7-3)13-15-12-14-10-8-9-11-16(14)15/h8-11,15,17,19H,5-7,12-13H2,1-4H3
InChIKeyDXNKNICRQWEGPX-UHFFFAOYSA-N
MW275.44 g/mol
LogP3.90
Rot. Bonds8

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N,3-diethyl-3-methoxypentan-2-amine

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N,3-diethyl-3-methoxypentan-2-amine (PubChem CID 116761230) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N,3-diethyl-3-methoxypentan-2-amine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N,3-diethyl-3-methoxypentan-2-amine
PubChem CID116761230
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N,3-diethyl-3-methoxypentan-2-amine
SMILESCCNC(CC1Cc2ccccc21)C(CC)(CC)OC
InChIInChI=1S/C18H29NO/c1-5-18(6-2,20-4)17(19-7-3)13-15-12-14-10-8-9-11-16(14)15/h8-11,15,17,19H,5-7,12-13H2,1-4H3
InChIKeyDXNKNICRQWEGPX-UHFFFAOYSA-N
XLogP3.90
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N,3-diethyl-3-methoxypentan-2-amine with MolForge

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Related Compounds

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-methylsulfanylpropan-2-amine
CID 66418997
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine
CID 105003374
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methoxy-4-methylpentan-2-amine
CID 103028488
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(4-iodophenyl)ethanamine
CID 105003444
3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-cyclopropyl-1-ethoxy-N-ethylpropan-2-amine
CID 116723736
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methoxy-N-propylhexan-2-amine
CID 116719501
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-4,6,6-trimethylheptan-2-amine
CID 105003611
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-N,3-N,3-N,3-tetramethylbutane-2,3-diamine
CID 79053194
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(1-ethylcyclopentyl)ethanamine
CID 105003535
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-methoxy-4-methyl-N-propylpentan-2-amine
CID 105162790
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-6-fluorophenyl)-N-ethylethanamine
CID 114887289

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N,3-diethyl-3-methoxypentan-2-amine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N,3-diethyl-3-methoxypentan-2-amine (CID 116761230) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N,3-diethyl-3-methoxypentan-2-amine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N,3-diethyl-3-methoxypentan-2-amine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N,3-diethyl-3-methoxypentan-2-amine is CCNC(CC1Cc2ccccc21)C(CC)(CC)OC.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N,3-diethyl-3-methoxypentan-2-amine?
The InChIKey is DXNKNICRQWEGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO/c1-5-18(6-2,20-4)17(19-7-3)13-15-12-14-10-8-9-11-16(14)15/h8-11,15,17,19H,5-7,12-13H2,1-4H3.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N,3-diethyl-3-methoxypentan-2-amine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N,3-diethyl-3-methoxypentan-2-amine has a molecular weight of 275.44 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N,3-diethyl-3-methoxypentan-2-amine is sourced from PubChem (CID 116761230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).