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

C17H27NS — CID 66417635

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-propyl-3-propylsulfanylpropan-2-amine
SMILESCCCNC(CSCCC)CC1Cc2ccccc21
InChIInChI=1S/C17H27NS/c1-3-9-18-16(13-19-10-4-2)12-15-11-14-7-5-6-8-17(14)15/h5-8,15-16,18H,3-4,9-13H2,1-2H3
InChIKeyJQNRPMALEFUIRR-UHFFFAOYSA-N
MW277.48 g/mol
LogP4.23
Rot. Bonds9

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

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-propyl-3-propylsulfanylpropan-2-amine (PubChem CID 66417635) has the molecular formula C17H27NS and a molecular weight of 277.48 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-propyl-3-propylsulfanylpropan-2-amine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-propyl-3-propylsulfanylpropan-2-amine
PubChem CID66417635
Molecular FormulaC17H27NS
Molecular Weight277.48 g/mol
Exact Mass277.19
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-propyl-3-propylsulfanylpropan-2-amine
SMILESCCCNC(CSCCC)CC1Cc2ccccc21
InChIInChI=1S/C17H27NS/c1-3-9-18-16(13-19-10-4-2)12-15-11-14-7-5-6-8-17(14)15/h5-8,15-16,18H,3-4,9-13H2,1-2H3
InChIKeyJQNRPMALEFUIRR-UHFFFAOYSA-N
XLogP4.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.48
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

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)-4-methyl-N-propylhexan-2-amine
CID 105003602
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-pyridin-4-ylpropan-2-amine
CID 66418804
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-methoxy-4-methyl-N-propylpentan-2-amine
CID 105162790
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-(furan-2-yl)-N-propylbutan-2-amine
CID 105162886
N-propyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-amine
CID 55241508
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-methoxy-N-propylhexan-2-amine
CID 116719501
N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methylcyclopentyl)ethyl]propan-1-amine
CID 107189739
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine
CID 105003374

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-propyl-3-propylsulfanylpropan-2-amine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-propyl-3-propylsulfanylpropan-2-amine (CID 66417635) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-propyl-3-propylsulfanylpropan-2-amine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-propyl-3-propylsulfanylpropan-2-amine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-propyl-3-propylsulfanylpropan-2-amine is CCCNC(CSCCC)CC1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-propyl-3-propylsulfanylpropan-2-amine?
The InChIKey is JQNRPMALEFUIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NS/c1-3-9-18-16(13-19-10-4-2)12-15-11-14-7-5-6-8-17(14)15/h5-8,15-16,18H,3-4,9-13H2,1-2H3.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-propyl-3-propylsulfanylpropan-2-amine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-propyl-3-propylsulfanylpropan-2-amine has a molecular weight of 277.48 g/mol, XLogP of 4.23, 9 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-propyl-3-propylsulfanylpropan-2-amine is sourced from PubChem (CID 66417635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).