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

C14H21NS — CID 66418997

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-methylsulfanylpropan-2-amine
SMILESCCNC(CSC)CC1Cc2ccccc21
InChIInChI=1S/C14H21NS/c1-3-15-13(10-16-2)9-12-8-11-6-4-5-7-14(11)12/h4-7,12-13,15H,3,8-10H2,1-2H3
InChIKeyXHICTIPIJVCMKA-UHFFFAOYSA-N
MW235.40 g/mol
LogP3.06
Rot. Bonds6

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

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-methylsulfanylpropan-2-amine (PubChem CID 66418997) has the molecular formula C14H21NS and a molecular weight of 235.40 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-methylsulfanylpropan-2-amine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-methylsulfanylpropan-2-amine
PubChem CID66418997
Molecular FormulaC14H21NS
Molecular Weight235.40 g/mol
Exact Mass235.14
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-methylsulfanylpropan-2-amine
SMILESCCNC(CSC)CC1Cc2ccccc21
InChIInChI=1S/C14H21NS/c1-3-15-13(10-16-2)9-12-8-11-6-4-5-7-14(11)12/h4-7,12-13,15H,3,8-10H2,1-2H3
InChIKeyXHICTIPIJVCMKA-UHFFFAOYSA-N
XLogP3.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-propyl-3-propylsulfanylpropan-2-amine
CID 66417635
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-(thian-4-yl)propan-2-amine
CID 105162885
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-4,6,6-trimethylheptan-2-amine
CID 105003611
N-ethyl-1-ethylsulfanyl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)propan-2-amine
CID 65128460
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-4-(furan-2-yl)butan-2-amine
CID 105162710
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)-4-methyl-N-propylhexan-2-amine
CID 105003602
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-methoxy-3-methylbutan-2-amine
CID 79197333
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-propoxy-N-propylpropan-2-amine
CID 66418420
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(4-iodophenyl)ethanamine
CID 105003444
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-propyl-3-pyridin-4-ylpropan-2-amine
CID 66418804
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-methylsulfanylpropan-2-amine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-methylsulfanylpropan-2-amine (CID 66418997) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-methylsulfanylpropan-2-amine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-methylsulfanylpropan-2-amine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-methylsulfanylpropan-2-amine is CCNC(CSC)CC1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-methylsulfanylpropan-2-amine?
The InChIKey is XHICTIPIJVCMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS/c1-3-15-13(10-16-2)9-12-8-11-6-4-5-7-14(11)12/h4-7,12-13,15H,3,8-10H2,1-2H3.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-methylsulfanylpropan-2-amine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-methylsulfanylpropan-2-amine has a molecular weight of 235.40 g/mol, XLogP of 3.06, 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-methylsulfanylpropan-2-amine is sourced from PubChem (CID 66418997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).