N-[[1-(3-methylsulfonyl-2-pyridinyl)piperidin-4-yl]methyl]propan-1-amine

C15H25N3O2S — CID 114599563

IUPACN-[[1-(3-methylsulfonyl-2-pyridinyl)piperidin-4-yl]methyl]propan-1-amine
SMILESCCCNCC1CCN(c2ncccc2S(C)(=O)=O)CC1
InChIInChI=1S/C15H25N3O2S/c1-3-8-16-12-13-6-10-18(11-7-13)15-14(21(2,19)20)5-4-9-17-15/h4-5,9,13,16H,3,6-8,10-12H2,1-2H3
InChIKeyAVJDQELKLMGDNX-UHFFFAOYSA-N
MW311.45 g/mol
LogP1.70
Rot. Bonds6

About N-[[1-(3-methylsulfonyl-2-pyridinyl)piperidin-4-yl]methyl]propan-1-amine

N-[[1-(3-methylsulfonyl-2-pyridinyl)piperidin-4-yl]methyl]propan-1-amine (PubChem CID 114599563) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is N-[[1-(3-methylsulfonyl-2-pyridinyl)piperidin-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(3-methylsulfonyl-2-pyridinyl)piperidin-4-yl]methyl]propan-1-amine
PubChem CID114599563
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC NameN-[[1-(3-methylsulfonyl-2-pyridinyl)piperidin-4-yl]methyl]propan-1-amine
SMILESCCCNCC1CCN(c2ncccc2S(C)(=O)=O)CC1
InChIInChI=1S/C15H25N3O2S/c1-3-8-16-12-13-6-10-18(11-7-13)15-14(21(2,19)20)5-4-9-17-15/h4-5,9,13,16H,3,6-8,10-12H2,1-2H3
InChIKeyAVJDQELKLMGDNX-UHFFFAOYSA-N
XLogP1.70
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-methylsulfonyl-2-pyridinyl)piperidin-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(3-methylsulfonyl-2-pyridinyl)piperidin-4-yl]methyl]propan-1-amine (CID 114599563) is N-[[1-(3-methylsulfonyl-2-pyridinyl)piperidin-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(3-methylsulfonyl-2-pyridinyl)piperidin-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(3-methylsulfonyl-2-pyridinyl)piperidin-4-yl]methyl]propan-1-amine is CCCNCC1CCN(c2ncccc2S(C)(=O)=O)CC1.
What is the InChIKey of N-[[1-(3-methylsulfonyl-2-pyridinyl)piperidin-4-yl]methyl]propan-1-amine?
The InChIKey is AVJDQELKLMGDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-3-8-16-12-13-6-10-18(11-7-13)15-14(21(2,19)20)5-4-9-17-15/h4-5,9,13,16H,3,6-8,10-12H2,1-2H3.
What are the key properties of N-[[1-(3-methylsulfonyl-2-pyridinyl)piperidin-4-yl]methyl]propan-1-amine?
N-[[1-(3-methylsulfonyl-2-pyridinyl)piperidin-4-yl]methyl]propan-1-amine has a molecular weight of 311.45 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-methylsulfonyl-2-pyridinyl)piperidin-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 114599563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).