3-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenoxy]propan-1-amine

C15H22N2O3S — CID 106317342

IUPAC3-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenoxy]propan-1-amine
SMILESCC1=CCCN(S(=O)(=O)c2ccc(OCCCN)cc2)C1
InChIInChI=1S/C15H22N2O3S/c1-13-4-2-10-17(12-13)21(18,19)15-7-5-14(6-8-15)20-11-3-9-16/h4-8H,2-3,9-12,16H2,1H3
InChIKeyYQIRIJNPEPGJLR-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.75
Rot. Bonds6

About 3-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenoxy]propan-1-amine

3-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenoxy]propan-1-amine (PubChem CID 106317342) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 3-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenoxy]propan-1-amine.

Molecular Properties

Compound Name3-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenoxy]propan-1-amine
PubChem CID106317342
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name3-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenoxy]propan-1-amine
SMILESCC1=CCCN(S(=O)(=O)c2ccc(OCCCN)cc2)C1
InChIInChI=1S/C15H22N2O3S/c1-13-4-2-10-17(12-13)21(18,19)15-7-5-14(6-8-15)20-11-3-9-16/h4-8H,2-3,9-12,16H2,1H3
InChIKeyYQIRIJNPEPGJLR-UHFFFAOYSA-N
XLogP1.75
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenoxy]ethanamine
CID 106317319
4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid
CID 106313430
N-methyl-1-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine
CID 106315326
3-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrazol-1-yl]propan-1-amine
CID 106317226
3-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992789
N-ethyl-2-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]ethanamine
CID 106317140
1-(4-propoxyphenyl)sulfonylpyrrolidine
CID 60755176
2-[4-(3-methoxypyrrolidin-1-yl)sulfonylphenoxy]ethanamine
CID 103541412
2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)phenoxy]ethanamine
CID 115562926
1-(2-fluoro-5-methylsulfonylphenyl)sulfonyl-5-methyl-3,6-dihydro-2H-pyridine
CID 106313643
1-(4-pentoxyphenyl)sulfonylpiperidin-4-amine
CID 119959192
3-[4-(3-aminopropoxy)phenoxy]propan-1-amine
CID 3650737

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenoxy]propan-1-amine?
The IUPAC name of 3-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenoxy]propan-1-amine (CID 106317342) is 3-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenoxy]propan-1-amine.
What is the SMILES notation for 3-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenoxy]propan-1-amine?
The canonical SMILES for 3-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenoxy]propan-1-amine is CC1=CCCN(S(=O)(=O)c2ccc(OCCCN)cc2)C1.
What is the InChIKey of 3-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenoxy]propan-1-amine?
The InChIKey is YQIRIJNPEPGJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-13-4-2-10-17(12-13)21(18,19)15-7-5-14(6-8-15)20-11-3-9-16/h4-8H,2-3,9-12,16H2,1H3.
What are the key properties of 3-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenoxy]propan-1-amine?
3-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenoxy]propan-1-amine has a molecular weight of 310.42 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenoxy]propan-1-amine is sourced from PubChem (CID 106317342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).