N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]ethanamine

C14H23N3O2S — CID 62994333

IUPACN-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C14H23N3O2S/c1-3-15-12-13-4-6-14(7-5-13)16-8-10-17(11-9-16)20(2,18)19/h4-7,15H,3,8-12H2,1-2H3
InChIKeyQSMCFSAZEAVOQJ-UHFFFAOYSA-N
MW297.42 g/mol
LogP0.88
Rot. Bonds5

About N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]ethanamine

N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]ethanamine (PubChem CID 62994333) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]ethanamine
PubChem CID62994333
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC NameN-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C14H23N3O2S/c1-3-15-12-13-4-6-14(7-5-13)16-8-10-17(11-9-16)20(2,18)19/h4-7,15H,3,8-12H2,1-2H3
InChIKeyQSMCFSAZEAVOQJ-UHFFFAOYSA-N
XLogP0.88
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 22081058
N-[[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]ethanamine
CID 54977464
N-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 43280257
1-[4-(ethylaminomethyl)phenyl]-4-methylpiperidin-4-ol
CID 81103568
1-[4-(ethylaminomethyl)phenyl]pyrrolidine-3,4-diol
CID 106670405
1-methylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide
CID 50946769
N-methyl-4-(4-methylsulfonylpiperazin-1-yl)benzamide
CID 59145502
N-hydroxy-4-(4-methylsulfonylpiperazin-1-yl)benzamide
CID 11231850
ethyl 4-(4-methylsulfonylpiperazin-1-yl)benzoate
CID 110672935
N-[[5-chloro-6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]methyl]ethanamine
CID 63003113
N-[[3-chloro-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]methyl]ethanamine
CID 63004009
N-ethyl-2-[(4-pyrrolidin-1-ylphenyl)methylamino]acetamide
CID 43777709

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]ethanamine?
The IUPAC name of N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]ethanamine (CID 62994333) is N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]ethanamine is CCNCc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]ethanamine?
The InChIKey is QSMCFSAZEAVOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-3-15-12-13-4-6-14(7-5-13)16-8-10-17(11-9-16)20(2,18)19/h4-7,15H,3,8-12H2,1-2H3.
What are the key properties of N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]ethanamine?
N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]ethanamine has a molecular weight of 297.42 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]ethanamine is sourced from PubChem (CID 62994333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).