1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-methoxy-3-methylbutan-2-amine

C16H25NO — CID 79197333

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-methoxy-3-methylbutan-2-amine
SMILESCCNC(CC1Cc2ccccc21)C(C)(C)OC
InChIInChI=1S/C16H25NO/c1-5-17-15(16(2,3)18-4)11-13-10-12-8-6-7-9-14(12)13/h6-9,13,15,17H,5,10-11H2,1-4H3
InChIKeyNXRHVLAVDTZAMX-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.12
Rot. Bonds6

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-methoxy-3-methylbutan-2-amine

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-methoxy-3-methylbutan-2-amine (PubChem CID 79197333) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-methoxy-3-methylbutan-2-amine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-methoxy-3-methylbutan-2-amine
PubChem CID79197333
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-methoxy-3-methylbutan-2-amine
SMILESCCNC(CC1Cc2ccccc21)C(C)(C)OC
InChIInChI=1S/C16H25NO/c1-5-17-15(16(2,3)18-4)11-13-10-12-8-6-7-9-14(12)13/h6-9,13,15,17H,5,10-11H2,1-4H3
InChIKeyNXRHVLAVDTZAMX-UHFFFAOYSA-N
XLogP3.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N,3-diethyl-3-methoxypentan-2-amine
CID 116761230
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
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)-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
[3-methoxy-3-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-yl]hydrazine
CID 105245335
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methoxy-4,4-dimethylpentan-2-ol
CID 116713215
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
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 105162753

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-methoxy-3-methylbutan-2-amine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-methoxy-3-methylbutan-2-amine (CID 79197333) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-methoxy-3-methylbutan-2-amine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-methoxy-3-methylbutan-2-amine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-methoxy-3-methylbutan-2-amine is CCNC(CC1Cc2ccccc21)C(C)(C)OC.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-methoxy-3-methylbutan-2-amine?
The InChIKey is NXRHVLAVDTZAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-5-17-15(16(2,3)18-4)11-13-10-12-8-6-7-9-14(12)13/h6-9,13,15,17H,5,10-11H2,1-4H3.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-methoxy-3-methylbutan-2-amine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-methoxy-3-methylbutan-2-amine has a molecular weight of 247.38 g/mol, XLogP of 3.12, 6 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-ethyl-3-methoxy-3-methylbutan-2-amine is sourced from PubChem (CID 79197333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).