N-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]methyl]ethanamine

C15H22N2O2S — CID 114414026

IUPACN-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]methyl]ethanamine
SMILESCCNCc1ccc(C)c(S(=O)(=O)N2CC=CCC2)c1
InChIInChI=1S/C15H22N2O2S/c1-3-16-12-14-8-7-13(2)15(11-14)20(18,19)17-9-5-4-6-10-17/h4-5,7-8,11,16H,3,6,9-10,12H2,1-2H3
InChIKeyOMCUTZLCHJLWHL-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.06
Rot. Bonds5

About N-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]methyl]ethanamine

N-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]methyl]ethanamine (PubChem CID 114414026) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is N-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]methyl]ethanamine
PubChem CID114414026
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC NameN-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]methyl]ethanamine
SMILESCCNCc1ccc(C)c(S(=O)(=O)N2CC=CCC2)c1
InChIInChI=1S/C15H22N2O2S/c1-3-16-12-14-8-7-13(2)15(11-14)20(18,19)17-9-5-4-6-10-17/h4-5,7-8,11,16H,3,6,9-10,12H2,1-2H3
InChIKeyOMCUTZLCHJLWHL-UHFFFAOYSA-N
XLogP2.06
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]-N-methylmethanamine
CID 114413890
N-[[4-chloro-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]ethanamine
CID 114414130
N-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methoxyphenyl]methyl]ethanamine
CID 114414047
N-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]methyl]cyclopropanamine
CID 114413951
N-[[5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)thiophen-3-yl]methyl]ethanamine
CID 114413983
N-[[4-fluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]ethanamine
CID 114414190
N-[[5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)thiophen-2-yl]methyl]ethanamine
CID 114414158
N-[[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-3-fluorophenyl]methyl]propan-2-amine
CID 114414036
3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-ethylbenzoic acid
CID 114408300
[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-5-methylfuran-2-yl]methanol
CID 114413744
N-[[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]propan-2-amine
CID 114411261
5-(ethylaminomethyl)-2-methyl-N-(thian-4-yl)benzenesulfonamide
CID 106084377

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]methyl]ethanamine?
The IUPAC name of N-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]methyl]ethanamine (CID 114414026) is N-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]methyl]ethanamine is CCNCc1ccc(C)c(S(=O)(=O)N2CC=CCC2)c1.
What is the InChIKey of N-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]methyl]ethanamine?
The InChIKey is OMCUTZLCHJLWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-3-16-12-14-8-7-13(2)15(11-14)20(18,19)17-9-5-4-6-10-17/h4-5,7-8,11,16H,3,6,9-10,12H2,1-2H3.
What are the key properties of N-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]methyl]ethanamine?
N-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]methyl]ethanamine has a molecular weight of 294.42 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]methyl]ethanamine is sourced from PubChem (CID 114414026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).