N-methyl-6-(3-methylbutylsulfinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

C17H27NOS — CID 107760436

IUPACN-methyl-6-(3-methylbutylsulfinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCNC1c2ccccc2CCCC1S(=O)CCC(C)C
InChIInChI=1S/C17H27NOS/c1-13(2)11-12-20(19)16-10-6-8-14-7-4-5-9-15(14)17(16)18-3/h4-5,7,9,13,16-18H,6,8,10-12H2,1-3H3
InChIKeySVYKJSGJJMBUBE-UHFFFAOYSA-N
MW293.48 g/mol
LogP3.45
Rot. Bonds5

About N-methyl-6-(3-methylbutylsulfinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

N-methyl-6-(3-methylbutylsulfinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (PubChem CID 107760436) has the molecular formula C17H27NOS and a molecular weight of 293.48 g/mol. Its IUPAC name is N-methyl-6-(3-methylbutylsulfinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.

Molecular Properties

Compound NameN-methyl-6-(3-methylbutylsulfinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
PubChem CID107760436
Molecular FormulaC17H27NOS
Molecular Weight293.48 g/mol
Exact Mass293.18
IUPAC NameN-methyl-6-(3-methylbutylsulfinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCNC1c2ccccc2CCCC1S(=O)CCC(C)C
InChIInChI=1S/C17H27NOS/c1-13(2)11-12-20(19)16-10-6-8-14-7-4-5-9-15(14)17(16)18-3/h4-5,7,9,13,16-18H,6,8,10-12H2,1-3H3
InChIKeySVYKJSGJJMBUBE-UHFFFAOYSA-N
XLogP3.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-(cyclopentylmethylsulfinyl)-N-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 64656074
6-(benzenesulfinyl)-N-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 64658647
N-methyl-2-pentylsulfinyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 107758741
2-(cyclopentylmethylsulfinyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 64656680
2-benzylsulfinyl-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 64658553
N-methyl-2-(4-methylpentyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 83157787
4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfinyl)butan-2-amine
CID 81194465
2-(benzenesulfinyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 64659234
1-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalene
CID 54453127
N-methyl-6-[2-(2-methylpropoxy)ethoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 106447263
N-methyl-2-(2-methylpropylsulfonyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 64646813
1-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfinyl)propan-2-amine
CID 81188957

Frequently Asked Questions

What is the IUPAC name of N-methyl-6-(3-methylbutylsulfinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The IUPAC name of N-methyl-6-(3-methylbutylsulfinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (CID 107760436) is N-methyl-6-(3-methylbutylsulfinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.
What is the SMILES notation for N-methyl-6-(3-methylbutylsulfinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The canonical SMILES for N-methyl-6-(3-methylbutylsulfinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is CNC1c2ccccc2CCCC1S(=O)CCC(C)C.
What is the InChIKey of N-methyl-6-(3-methylbutylsulfinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The InChIKey is SVYKJSGJJMBUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NOS/c1-13(2)11-12-20(19)16-10-6-8-14-7-4-5-9-15(14)17(16)18-3/h4-5,7,9,13,16-18H,6,8,10-12H2,1-3H3.
What are the key properties of N-methyl-6-(3-methylbutylsulfinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
N-methyl-6-(3-methylbutylsulfinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine has a molecular weight of 293.48 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-(3-methylbutylsulfinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is sourced from PubChem (CID 107760436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).