N-[[3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]phenyl]methyl]ethanamine

C16H24N2O2S — CID 106317290

IUPACN-[[3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]phenyl]methyl]ethanamine
SMILESCCNCc1cccc(CS(=O)(=O)N2CCC=C(C)C2)c1
InChIInChI=1S/C16H24N2O2S/c1-3-17-11-15-7-4-8-16(10-15)13-21(19,20)18-9-5-6-14(2)12-18/h4,6-8,10,17H,3,5,9,11-13H2,1-2H3
InChIKeyRURMMKMAQJIAMX-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.28
Rot. Bonds6

About N-[[3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]phenyl]methyl]ethanamine

N-[[3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]phenyl]methyl]ethanamine (PubChem CID 106317290) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is N-[[3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]phenyl]methyl]ethanamine
PubChem CID106317290
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC NameN-[[3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]phenyl]methyl]ethanamine
SMILESCCNCc1cccc(CS(=O)(=O)N2CCC=C(C)C2)c1
InChIInChI=1S/C16H24N2O2S/c1-3-17-11-15-7-4-8-16(10-15)13-21(19,20)18-9-5-6-14(2)12-18/h4,6-8,10,17H,3,5,9,11-13H2,1-2H3
InChIKeyRURMMKMAQJIAMX-UHFFFAOYSA-N
XLogP2.28
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.28
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

N-[[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]phenyl]methyl]ethanamine
CID 106317265
N-ethyl-2-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]ethanamine
CID 106317140
N-[[1-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]piperidin-4-yl]methyl]ethanamine
CID 106317129
1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine
CID 110819012
N-[(3-ethylphenyl)methyl]ethanamine
CID 79003665
N-methyl-1-[3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenyl]methanamine
CID 114172704
N-(1-cyclobutylethyl)-1-[3-(ethylaminomethyl)phenyl]methanesulfonamide
CID 106084807
N-[[1-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]piperidin-3-yl]methyl]ethanamine
CID 106317204
N-[[3-[(4-propylpiperazin-1-yl)methyl]phenyl]methyl]ethanamine
CID 62425610
1-[3-(ethylaminomethyl)phenyl]-N-(2-methylsulfanylethyl)methanesulfonamide
CID 106063587
methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride
CID 119990768
N-[(3-propylphenyl)methyl]ethanamine
CID 59900553

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]phenyl]methyl]ethanamine (CID 106317290) is N-[[3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]phenyl]methyl]ethanamine is CCNCc1cccc(CS(=O)(=O)N2CCC=C(C)C2)c1.
What is the InChIKey of N-[[3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]phenyl]methyl]ethanamine?
The InChIKey is RURMMKMAQJIAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-3-17-11-15-7-4-8-16(10-15)13-21(19,20)18-9-5-6-14(2)12-18/h4,6-8,10,17H,3,5,9,11-13H2,1-2H3.
What are the key properties of N-[[3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]phenyl]methyl]ethanamine?
N-[[3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]phenyl]methyl]ethanamine has a molecular weight of 308.45 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 106317290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).