2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-ethoxyoxan-4-yl)-N-methylethanamine

C18H27NO2 — CID 116765713

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-ethoxyoxan-4-yl)-N-methylethanamine
SMILESCCOC1(C(CC2Cc3ccccc32)NC)CCOCC1
InChIInChI=1S/C18H27NO2/c1-3-21-18(8-10-20-11-9-18)17(19-2)13-15-12-14-6-4-5-7-16(14)15/h4-7,15,17,19H,3,8-13H2,1-2H3
InChIKeyNKAMTUMFOBZRKE-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.89
Rot. Bonds6

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-ethoxyoxan-4-yl)-N-methylethanamine

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-ethoxyoxan-4-yl)-N-methylethanamine (PubChem CID 116765713) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-ethoxyoxan-4-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-ethoxyoxan-4-yl)-N-methylethanamine
PubChem CID116765713
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-ethoxyoxan-4-yl)-N-methylethanamine
SMILESCCOC1(C(CC2Cc3ccccc32)NC)CCOCC1
InChIInChI=1S/C18H27NO2/c1-3-21-18(8-10-20-11-9-18)17(19-2)13-15-12-14-6-4-5-7-16(14)15/h4-7,15,17,19H,3,8-13H2,1-2H3
InChIKeyNKAMTUMFOBZRKE-UHFFFAOYSA-N
XLogP2.89
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-ethoxyoxan-4-yl)-N-methylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-ethoxyoxan-4-yl)-N-methyl-1-phenylmethanamine
CID 116765565
2-(4-bromophenyl)-1-(4-ethoxyoxan-4-yl)-N-methylethanamine
CID 116765716
1-(4-ethoxyoxan-4-yl)-N-methyl-2-(1,3-thiazol-2-yl)ethanamine
CID 116765590
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(1-ethylcyclopentyl)ethanamine
CID 105003535
2-(3-bromophenyl)-1-(4-ethoxyoxan-4-yl)-N-methylethanamine
CID 116765623
1-(4-ethoxyoxan-4-yl)-N-methylpentan-1-amine
CID 116765698
1-(4-ethoxyoxan-4-yl)-N-methyl-1-(2-methylphenyl)methanamine
CID 116765719
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-phenylethanamine
CID 66419580
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,2-diethoxyethanamine
CID 81093918
(4-ethoxyoxan-4-yl)-phenylmethanamine
CID 116765292
[2-(2-bromophenyl)-1-(4-ethoxyoxan-4-yl)ethyl]hydrazine
CID 105276967
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propan-2-ylhydrazine
CID 105201338

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-ethoxyoxan-4-yl)-N-methylethanamine?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-ethoxyoxan-4-yl)-N-methylethanamine (CID 116765713) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-ethoxyoxan-4-yl)-N-methylethanamine.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-ethoxyoxan-4-yl)-N-methylethanamine?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-ethoxyoxan-4-yl)-N-methylethanamine is CCOC1(C(CC2Cc3ccccc32)NC)CCOCC1.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-ethoxyoxan-4-yl)-N-methylethanamine?
The InChIKey is NKAMTUMFOBZRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-3-21-18(8-10-20-11-9-18)17(19-2)13-15-12-14-6-4-5-7-16(14)15/h4-7,15,17,19H,3,8-13H2,1-2H3.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-ethoxyoxan-4-yl)-N-methylethanamine?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-ethoxyoxan-4-yl)-N-methylethanamine has a molecular weight of 289.42 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-ethoxyoxan-4-yl)-N-methylethanamine is sourced from PubChem (CID 116765713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).