N-[[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]phenyl]methyl]ethanamine

C16H24N2O2S — CID 106317265

IUPACN-[[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(CS(=O)(=O)N2CCC=C(C)C2)cc1
InChIInChI=1S/C16H24N2O2S/c1-3-17-11-15-6-8-16(9-7-15)13-21(19,20)18-10-4-5-14(2)12-18/h5-9,17H,3-4,10-13H2,1-2H3
InChIKeyVPFGMRCASKWHJL-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.28
Rot. Bonds6

About N-[[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]phenyl]methyl]ethanamine

N-[[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]phenyl]methyl]ethanamine (PubChem CID 106317265) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is N-[[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]phenyl]methyl]ethanamine
PubChem CID106317265
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC NameN-[[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(CS(=O)(=O)N2CCC=C(C)C2)cc1
InChIInChI=1S/C16H24N2O2S/c1-3-17-11-15-6-8-16(9-7-15)13-21(19,20)18-10-4-5-14(2)12-18/h5-9,17H,3-4,10-13H2,1-2H3
InChIKeyVPFGMRCASKWHJL-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-[[3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]phenyl]methyl]ethanamine
CID 106317290
N-ethyl-2-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]ethanamine
CID 106317140
N-methyl-1-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine
CID 106315326
N-[[1-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]piperidin-4-yl]methyl]ethanamine
CID 106317129
N-methyl-2-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]ethanamine
CID 106315322
N-[[1-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]piperidin-3-yl]methyl]ethanamine
CID 106317204
1-[4-fluoro-3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine
CID 106317194
N-[[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]methyl]ethanamine
CID 79180625
N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]ethanamine
CID 62994333
N-[[4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]methyl]ethanamine
CID 61227035
N-[[4-[4-(2-methylphenyl)piperazin-1-yl]sulfonylphenyl]methyl]ethanamine
CID 71040305
N-[[3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-methylphenyl]methyl]ethanamine
CID 114414026

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]phenyl]methyl]ethanamine (CID 106317265) is N-[[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]phenyl]methyl]ethanamine is CCNCc1ccc(CS(=O)(=O)N2CCC=C(C)C2)cc1.
What is the InChIKey of N-[[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]phenyl]methyl]ethanamine?
The InChIKey is VPFGMRCASKWHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-3-17-11-15-6-8-16(9-7-15)13-21(19,20)18-10-4-5-14(2)12-18/h5-9,17H,3-4,10-13H2,1-2H3.
What are the key properties of N-[[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]phenyl]methyl]ethanamine?
N-[[4-[(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-[[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 106317265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).