N-[[1-(4-methylsulfonylphenyl)piperidin-2-yl]methyl]propan-1-amine

C16H26N2O2S — CID 62592530

IUPACN-[[1-(4-methylsulfonylphenyl)piperidin-2-yl]methyl]propan-1-amine
SMILESCCCNCC1CCCCN1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H26N2O2S/c1-3-11-17-13-15-6-4-5-12-18(15)14-7-9-16(10-8-14)21(2,19)20/h7-10,15,17H,3-6,11-13H2,1-2H3
InChIKeyWERDOXIAGVVLJL-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.45
Rot. Bonds6

About N-[[1-(4-methylsulfonylphenyl)piperidin-2-yl]methyl]propan-1-amine

N-[[1-(4-methylsulfonylphenyl)piperidin-2-yl]methyl]propan-1-amine (PubChem CID 62592530) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is N-[[1-(4-methylsulfonylphenyl)piperidin-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(4-methylsulfonylphenyl)piperidin-2-yl]methyl]propan-1-amine
PubChem CID62592530
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC NameN-[[1-(4-methylsulfonylphenyl)piperidin-2-yl]methyl]propan-1-amine
SMILESCCCNCC1CCCCN1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H26N2O2S/c1-3-11-17-13-15-6-4-5-12-18(15)14-7-9-16(10-8-14)21(2,19)20/h7-10,15,17H,3-6,11-13H2,1-2H3
InChIKeyWERDOXIAGVVLJL-UHFFFAOYSA-N
XLogP2.45
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-methylsulfonylphenyl)piperidin-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(4-methylsulfonylphenyl)piperidin-2-yl]methyl]propan-1-amine (CID 62592530) is N-[[1-(4-methylsulfonylphenyl)piperidin-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(4-methylsulfonylphenyl)piperidin-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(4-methylsulfonylphenyl)piperidin-2-yl]methyl]propan-1-amine is CCCNCC1CCCCN1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[[1-(4-methylsulfonylphenyl)piperidin-2-yl]methyl]propan-1-amine?
The InChIKey is WERDOXIAGVVLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-3-11-17-13-15-6-4-5-12-18(15)14-7-9-16(10-8-14)21(2,19)20/h7-10,15,17H,3-6,11-13H2,1-2H3.
What are the key properties of N-[[1-(4-methylsulfonylphenyl)piperidin-2-yl]methyl]propan-1-amine?
N-[[1-(4-methylsulfonylphenyl)piperidin-2-yl]methyl]propan-1-amine has a molecular weight of 310.46 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-methylsulfonylphenyl)piperidin-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 62592530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).