3-methylsulfonyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine

C14H19NO3S — CID 54904630

IUPAC3-methylsulfonyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
SMILESC#CCOc1ccccc1CNCCCS(C)(=O)=O
InChIInChI=1S/C14H19NO3S/c1-3-10-18-14-8-5-4-7-13(14)12-15-9-6-11-19(2,16)17/h1,4-5,7-8,15H,6,9-12H2,2H3
InChIKeyJICUTLMZUBTOPY-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.22
Rot. Bonds8

About 3-methylsulfonyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine

3-methylsulfonyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine (PubChem CID 54904630) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-methylsulfonyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-methylsulfonyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
PubChem CID54904630
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name3-methylsulfonyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
SMILESC#CCOc1ccccc1CNCCCS(C)(=O)=O
InChIInChI=1S/C14H19NO3S/c1-3-10-18-14-8-5-4-7-13(14)12-15-9-6-11-19(2,16)17/h1,4-5,7-8,15H,6,9-12H2,2H3
InChIKeyJICUTLMZUBTOPY-UHFFFAOYSA-N
XLogP1.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-methylsulfonyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[(2-prop-2-ynoxyphenyl)methylamino]ethyl]methanesulfonamide
CID 28732455
N-[[2-(3-methylsulfonylpropoxy)phenyl]methyl]propan-1-amine
CID 63190777
3-piperidin-1-yl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 28657649
3-methylsulfonyl-N-[(2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 54904730
N'-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine
CID 119111480
N-propan-2-yl-1-[2-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenyl]methanesulfonamide
CID 119122185
2-[(2-prop-2-ynoxyphenyl)methylamino]acetamide
CID 28607461
2-ethyl-N-[(2-prop-2-ynoxyphenyl)methyl]butan-1-amine
CID 115616903
2-cyclopentyl-N-[(2-prop-2-ynoxyphenyl)methyl]ethanamine
CID 60733626
N-[[2-(2-methylsulfonylethoxy)phenyl]methyl]ethanamine
CID 54936992
3-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]but-2-en-1-amine
CID 103527938
2-methylsulfanyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 113320318

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine?
The IUPAC name of 3-methylsulfonyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine (CID 54904630) is 3-methylsulfonyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for 3-methylsulfonyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for 3-methylsulfonyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine is C#CCOc1ccccc1CNCCCS(C)(=O)=O.
What is the InChIKey of 3-methylsulfonyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine?
The InChIKey is JICUTLMZUBTOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-3-10-18-14-8-5-4-7-13(14)12-15-9-6-11-19(2,16)17/h1,4-5,7-8,15H,6,9-12H2,2H3.
What are the key properties of 3-methylsulfonyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine?
3-methylsulfonyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine has a molecular weight of 281.38 g/mol, XLogP of 1.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 54904630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).