N-methyl-6-(2-propylsulfonylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

C17H27NO2S — CID 106727212

IUPACN-methyl-6-(2-propylsulfonylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCCCS(=O)(=O)CCC1CCCc2ccccc2C1NC
InChIInChI=1S/C17H27NO2S/c1-3-12-21(19,20)13-11-15-9-6-8-14-7-4-5-10-16(14)17(15)18-2/h4-5,7,10,15,17-18H,3,6,8-9,11-13H2,1-2H3
InChIKeyCLLHFMPQVPLXBA-UHFFFAOYSA-N
MW309.47 g/mol
LogP3.11
Rot. Bonds6

About N-methyl-6-(2-propylsulfonylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

N-methyl-6-(2-propylsulfonylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (PubChem CID 106727212) has the molecular formula C17H27NO2S and a molecular weight of 309.47 g/mol. Its IUPAC name is N-methyl-6-(2-propylsulfonylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.

Molecular Properties

Compound NameN-methyl-6-(2-propylsulfonylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
PubChem CID106727212
Molecular FormulaC17H27NO2S
Molecular Weight309.47 g/mol
Exact Mass309.18
IUPAC NameN-methyl-6-(2-propylsulfonylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCCCS(=O)(=O)CCC1CCCc2ccccc2C1NC
InChIInChI=1S/C17H27NO2S/c1-3-12-21(19,20)13-11-15-9-6-8-14-7-4-5-10-16(14)17(15)18-2/h4-5,7,10,15,17-18H,3,6,8-9,11-13H2,1-2H3
InChIKeyCLLHFMPQVPLXBA-UHFFFAOYSA-N
XLogP3.11
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.47
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-methyl-6-(2-propylsulfonylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine with MolForge

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Related Compounds

N-methyl-6-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 63191536
2-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-1-ol
CID 106729008
N-methyl-6-[2-(oxolan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 65162668
6-butyl-N-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 63403512
N-methyl-2-(2-methylsulfonylethyl)-2,3-dihydro-1H-inden-1-amine
CID 55031640
6-(3-ethylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 65098347
2-(2-ethylsulfanylethyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 113473884
N-methyl-2-pentylsulfonyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 107758491
6-hexyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 63403821
N-methyl-2-(4-methylpentyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 83157787
N-ethyl-6-(3-methoxy-3-methylbutyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 103034577
6-[(4-bromothiophen-2-yl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 63403773

Frequently Asked Questions

What is the IUPAC name of N-methyl-6-(2-propylsulfonylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The IUPAC name of N-methyl-6-(2-propylsulfonylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (CID 106727212) is N-methyl-6-(2-propylsulfonylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.
What is the SMILES notation for N-methyl-6-(2-propylsulfonylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The canonical SMILES for N-methyl-6-(2-propylsulfonylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is CCCS(=O)(=O)CCC1CCCc2ccccc2C1NC.
What is the InChIKey of N-methyl-6-(2-propylsulfonylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The InChIKey is CLLHFMPQVPLXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-3-12-21(19,20)13-11-15-9-6-8-14-7-4-5-10-16(14)17(15)18-2/h4-5,7,10,15,17-18H,3,6,8-9,11-13H2,1-2H3.
What are the key properties of N-methyl-6-(2-propylsulfonylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
N-methyl-6-(2-propylsulfonylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine has a molecular weight of 309.47 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-(2-propylsulfonylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is sourced from PubChem (CID 106727212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).