N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-methyloxolan-3-yl)ethyl]propan-1-amine

C18H27NO — CID 105003749

IUPACN-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-methyloxolan-3-yl)ethyl]propan-1-amine
SMILESCCCNC(CC1Cc2ccccc21)C1COC(C)C1
InChIInChI=1S/C18H27NO/c1-3-8-19-18(16-9-13(2)20-12-16)11-15-10-14-6-4-5-7-17(14)15/h4-7,13,15-16,18-19H,3,8-12H2,1-2H3
InChIKeyHTZWTHCREYZYBA-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.51
Rot. Bonds6

About N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-methyloxolan-3-yl)ethyl]propan-1-amine

N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-methyloxolan-3-yl)ethyl]propan-1-amine (PubChem CID 105003749) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-methyloxolan-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-methyloxolan-3-yl)ethyl]propan-1-amine
PubChem CID105003749
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC NameN-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-methyloxolan-3-yl)ethyl]propan-1-amine
SMILESCCCNC(CC1Cc2ccccc21)C1COC(C)C1
InChIInChI=1S/C18H27NO/c1-3-8-19-18(16-9-13(2)20-12-16)11-15-10-14-6-4-5-7-17(14)15/h4-7,13,15-16,18-19H,3,8-12H2,1-2H3
InChIKeyHTZWTHCREYZYBA-UHFFFAOYSA-N
XLogP3.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methylcyclopentyl)ethyl]propan-1-amine
CID 107189739
N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine
CID 115387274
N-[2-(2-fluorophenyl)-1-(5-methyloxolan-3-yl)ethyl]propan-1-amine
CID 114825874
N-[1-(5-methyloxolan-3-yl)-2-pyridin-4-ylethyl]propan-1-amine
CID 114825972
N-[1-(5-methyloxolan-3-yl)-2-(3-methylphenyl)ethyl]propan-1-amine
CID 114825893
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-N-propylhexan-2-amine
CID 105003712
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-N-propylhexan-2-amine
CID 105003602
N-[2-(4-methoxyphenyl)-1-(5-methyloxolan-3-yl)ethyl]propan-1-amine
CID 114825858
N-[2-(5-chloro-2-fluorophenyl)-1-(5-methyloxolan-3-yl)ethyl]propan-1-amine
CID 103052831
N-[1-(5-methyloxolan-3-yl)-2-propan-2-yloxyethyl]propan-1-amine
CID 105013507
N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thiophen-2-ylethyl]propan-1-amine
CID 66417623
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-propoxy-N-propylpropan-2-amine
CID 66418420

Frequently Asked Questions

What is the IUPAC name of N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-methyloxolan-3-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-methyloxolan-3-yl)ethyl]propan-1-amine (CID 105003749) is N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-methyloxolan-3-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-methyloxolan-3-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-methyloxolan-3-yl)ethyl]propan-1-amine is CCCNC(CC1Cc2ccccc21)C1COC(C)C1.
What is the InChIKey of N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-methyloxolan-3-yl)ethyl]propan-1-amine?
The InChIKey is HTZWTHCREYZYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-3-8-19-18(16-9-13(2)20-12-16)11-15-10-14-6-4-5-7-17(14)15/h4-7,13,15-16,18-19H,3,8-12H2,1-2H3.
What are the key properties of N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-methyloxolan-3-yl)ethyl]propan-1-amine?
N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-methyloxolan-3-yl)ethyl]propan-1-amine has a molecular weight of 273.42 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-methyloxolan-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 105003749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).