N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine

C18H27NS2 — CID 115387274

IUPACN-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine
SMILESCCCNC(CC1Cc2ccccc21)C1SCCSC1C
InChIInChI=1S/C18H27NS2/c1-3-8-19-17(18-13(2)20-9-10-21-18)12-15-11-14-6-4-5-7-16(14)15/h4-7,13,15,17-19H,3,8-12H2,1-2H3
InChIKeyRTMZBHDXEHSTFN-UHFFFAOYSA-N
MW321.56 g/mol
LogP4.32
Rot. Bonds6

About N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine

N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine (PubChem CID 115387274) has the molecular formula C18H27NS2 and a molecular weight of 321.56 g/mol. Its IUPAC name is N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine
PubChem CID115387274
Molecular FormulaC18H27NS2
Molecular Weight321.56 g/mol
Exact Mass321.16
IUPAC NameN-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine
SMILESCCCNC(CC1Cc2ccccc21)C1SCCSC1C
InChIInChI=1S/C18H27NS2/c1-3-8-19-17(18-13(2)20-9-10-21-18)12-15-11-14-6-4-5-7-16(14)15/h4-7,13,15,17-19H,3,8-12H2,1-2H3
InChIKeyRTMZBHDXEHSTFN-UHFFFAOYSA-N
XLogP4.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.56
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine with MolForge

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Launch Full Analysis

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-(5-methyloxolan-3-yl)ethyl]propan-1-amine
CID 105003749
N-[2-(2-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine
CID 115387355
[1-(3-methyl-1,4-dithian-2-yl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]hydrazine
CID 105259545
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-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
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine
CID 105003374
N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-methylthiophen-2-yl)ethyl]propan-1-amine
CID 105003495
N-[1-(3-methyl-1,4-dithian-2-yl)-2-(3-methylphenyl)ethyl]propan-1-amine
CID 115387442
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-propoxy-N-propylpropan-2-amine
CID 66418420
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-propyl-3-propylsulfanylpropan-2-amine
CID 66417635

Frequently Asked Questions

What is the IUPAC name of N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine?
The IUPAC name of 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) is N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine is CCCNC(CC1Cc2ccccc21)C1SCCSC1C.
What is the InChIKey of N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine?
The InChIKey is RTMZBHDXEHSTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NS2/c1-3-8-19-17(18-13(2)20-9-10-21-18)12-15-11-14-6-4-5-7-16(14)15/h4-7,13,15,17-19H,3,8-12H2,1-2H3.
What are the key properties of N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine?
N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine has a molecular weight of 321.56 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 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-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 115387274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).