N-methyl-1-(4-methylsulfonylcyclohexa-2,4-dien-1-yl)methanamine

C9H15NO2S — CID 142924451

IUPACN-methyl-1-(4-methylsulfonylcyclohexa-2,4-dien-1-yl)methanamine
SMILESCNCC1C=CC(S(C)(=O)=O)=CC1
InChIInChI=1S/C9H15NO2S/c1-10-7-8-3-5-9(6-4-8)13(2,11)12/h3,5-6,8,10H,4,7H2,1-2H3
InChIKeyVALVCVLMYOQWBC-UHFFFAOYSA-N
MW201.29 g/mol
LogP0.71
Rot. Bonds3

About N-methyl-1-(4-methylsulfonylcyclohexa-2,4-dien-1-yl)methanamine

N-methyl-1-(4-methylsulfonylcyclohexa-2,4-dien-1-yl)methanamine (PubChem CID 142924451) has the molecular formula C9H15NO2S and a molecular weight of 201.29 g/mol. Its IUPAC name is N-methyl-1-(4-methylsulfonylcyclohexa-2,4-dien-1-yl)methanamine.

Molecular Properties

Compound NameN-methyl-1-(4-methylsulfonylcyclohexa-2,4-dien-1-yl)methanamine
PubChem CID142924451
Molecular FormulaC9H15NO2S
Molecular Weight201.29 g/mol
Exact Mass201.08
IUPAC NameN-methyl-1-(4-methylsulfonylcyclohexa-2,4-dien-1-yl)methanamine
SMILESCNCC1C=CC(S(C)(=O)=O)=CC1
InChIInChI=1S/C9H15NO2S/c1-10-7-8-3-5-9(6-4-8)13(2,11)12/h3,5-6,8,10H,4,7H2,1-2H3
InChIKeyVALVCVLMYOQWBC-UHFFFAOYSA-N
XLogP0.71
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Methyl-3-(methylamino)cyclohexa-1,5-diene-1-sulfonic acid
CID 22409049
3-Methyl-4-(methylamino)cyclohexa-1,5-diene-1-sulfonic acid
CID 22409052
N-[[4-(2-methylpropylsulfonyl)cyclohexa-2,4-dien-1-yl]methyl]ethanamine
CID 126636715
N-methyl-1-(3-methylsulfonylcyclohexa-1,3-dien-1-yl)methanamine
CID 129171466
1-[4-[(Z)-but-1-enyl]-5-ethenyl-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-methylmethanamine;ethane
CID 143342445
(8aR)-3,4,4a,8a-tetrahydro-2H-1lambda6,3-benzothiazine 1,1-dioxide
CID 143357404
2-methyl-N-[(1-methylsulfonylcyclopent-3-en-1-yl)methyl]propan-1-amine
CID 65353089
N-(cyclohex-3-en-1-ylmethyl)-2-methyl-2-methylsulfonylpropan-1-amine
CID 79558345
1-[4-[(Z)-but-1-enyl]-5-ethenyl-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-methylmethanamine
CID 143342446

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(4-methylsulfonylcyclohexa-2,4-dien-1-yl)methanamine?
The IUPAC name of N-methyl-1-(4-methylsulfonylcyclohexa-2,4-dien-1-yl)methanamine (CID 142924451) is N-methyl-1-(4-methylsulfonylcyclohexa-2,4-dien-1-yl)methanamine.
What is the SMILES notation for N-methyl-1-(4-methylsulfonylcyclohexa-2,4-dien-1-yl)methanamine?
The canonical SMILES for N-methyl-1-(4-methylsulfonylcyclohexa-2,4-dien-1-yl)methanamine is CNCC1C=CC(S(C)(=O)=O)=CC1.
What is the InChIKey of N-methyl-1-(4-methylsulfonylcyclohexa-2,4-dien-1-yl)methanamine?
The InChIKey is VALVCVLMYOQWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S/c1-10-7-8-3-5-9(6-4-8)13(2,11)12/h3,5-6,8,10H,4,7H2,1-2H3.
What are the key properties of N-methyl-1-(4-methylsulfonylcyclohexa-2,4-dien-1-yl)methanamine?
N-methyl-1-(4-methylsulfonylcyclohexa-2,4-dien-1-yl)methanamine has a molecular weight of 201.29 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(4-methylsulfonylcyclohexa-2,4-dien-1-yl)methanamine is sourced from PubChem (CID 142924451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).