1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine

C17H27NO2S — CID 105003374

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine
SMILESCCCNC(CC1Cc2ccccc21)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C17H27NO2S/c1-5-10-18-16(17(2,3)21(4,19)20)12-14-11-13-8-6-7-9-15(13)14/h6-9,14,16,18H,5,10-12H2,1-4H3
InChIKeyMBAGUCXIMNXPTO-UHFFFAOYSA-N
MW309.48 g/mol
LogP2.91
Rot. Bonds7

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine (PubChem CID 105003374) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine
PubChem CID105003374
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine
SMILESCCCNC(CC1Cc2ccccc21)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C17H27NO2S/c1-5-10-18-16(17(2,3)21(4,19)20)12-14-11-13-8-6-7-9-15(13)14/h6-9,14,16,18H,5,10-12H2,1-4H3
InChIKeyMBAGUCXIMNXPTO-UHFFFAOYSA-N
XLogP2.91
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

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)-N,3-diethyl-3-methoxypentan-2-amine
CID 116761230
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-N-propylhexan-2-amine
CID 105003712
1-cyclobutyl-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine
CID 115863401
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-N-propylhexan-2-amine
CID 105003602
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
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-propyl-3-propylsulfanylpropan-2-amine
CID 66417635
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
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)-2-N,3-N,3-N,3-tetramethylbutane-2,3-diamine
CID 79053194

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine (CID 105003374) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine is CCCNC(CC1Cc2ccccc21)C(C)(C)S(C)(=O)=O.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine?
The InChIKey is MBAGUCXIMNXPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-5-10-18-16(17(2,3)21(4,19)20)12-14-11-13-8-6-7-9-15(13)14/h6-9,14,16,18H,5,10-12H2,1-4H3.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine has a molecular weight of 309.48 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine is sourced from PubChem (CID 105003374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).