3-[4-(2-methylphenoxy)butylsulfonyl]propan-1-amine

C14H23NO3S — CID 82180142

IUPAC3-[4-(2-methylphenoxy)butylsulfonyl]propan-1-amine
SMILESCc1ccccc1OCCCCS(=O)(=O)CCCN
InChIInChI=1S/C14H23NO3S/c1-13-7-2-3-8-14(13)18-10-4-5-11-19(16,17)12-6-9-15/h2-3,7-8H,4-6,9-12,15H2,1H3
InChIKeyVGEIRUYVHLROSX-UHFFFAOYSA-N
MW285.41 g/mol
LogP1.92
Rot. Bonds9

About 3-[4-(2-methylphenoxy)butylsulfonyl]propan-1-amine

3-[4-(2-methylphenoxy)butylsulfonyl]propan-1-amine (PubChem CID 82180142) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is 3-[4-(2-methylphenoxy)butylsulfonyl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(2-methylphenoxy)butylsulfonyl]propan-1-amine
PubChem CID82180142
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Name3-[4-(2-methylphenoxy)butylsulfonyl]propan-1-amine
SMILESCc1ccccc1OCCCCS(=O)(=O)CCCN
InChIInChI=1S/C14H23NO3S/c1-13-7-2-3-8-14(13)18-10-4-5-11-19(16,17)12-6-9-15/h2-3,7-8H,4-6,9-12,15H2,1H3
InChIKeyVGEIRUYVHLROSX-UHFFFAOYSA-N
XLogP1.92
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-(2-methylphenoxy)butylsulfonyl]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

2-[4-(2-methylphenoxy)butoxy]ethanamine
CID 82352615
3-[3-(2-methylphenoxy)propoxy]propan-1-amine
CID 82353342
1-methyl-2-(3-prop-2-ynylsulfonylpropoxy)benzene
CID 82369094
2-[2-[2-(2-methylphenoxy)ethoxy]phenyl]ethanamine
CID 22680049
ethane;1-methyl-2-pentoxybenzene
CID 143283195
1-methyl-2-pentadecoxybenzene
CID 154641785
4-(2-methylphenoxy)butane-1-thiol
CID 2063623
2-(3-butylsulfonylpropoxy)aniline
CID 43615873
11-(2-methylphenoxy)undecan-1-ol
CID 123672662
7-(2-methylphenoxy)heptanoic acid
CID 92930643
(Z)-6-(2-methylphenoxy)-3-prop-1-en-2-ylhex-2-en-2-amine
CID 177359502
2,2-diethyl-6-(2-methylphenoxy)hexan-1-amine
CID 82138560

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylphenoxy)butylsulfonyl]propan-1-amine?
The IUPAC name of 3-[4-(2-methylphenoxy)butylsulfonyl]propan-1-amine (CID 82180142) is 3-[4-(2-methylphenoxy)butylsulfonyl]propan-1-amine.
What is the SMILES notation for 3-[4-(2-methylphenoxy)butylsulfonyl]propan-1-amine?
The canonical SMILES for 3-[4-(2-methylphenoxy)butylsulfonyl]propan-1-amine is Cc1ccccc1OCCCCS(=O)(=O)CCCN.
What is the InChIKey of 3-[4-(2-methylphenoxy)butylsulfonyl]propan-1-amine?
The InChIKey is VGEIRUYVHLROSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-13-7-2-3-8-14(13)18-10-4-5-11-19(16,17)12-6-9-15/h2-3,7-8H,4-6,9-12,15H2,1H3.
What are the key properties of 3-[4-(2-methylphenoxy)butylsulfonyl]propan-1-amine?
3-[4-(2-methylphenoxy)butylsulfonyl]propan-1-amine has a molecular weight of 285.41 g/mol, XLogP of 1.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylphenoxy)butylsulfonyl]propan-1-amine is sourced from PubChem (CID 82180142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).