2-(3-methoxypropylsulfonyl)-1-[4-(2-methylpropyl)phenyl]ethanamine

C16H27NO3S — CID 64674466

IUPAC2-(3-methoxypropylsulfonyl)-1-[4-(2-methylpropyl)phenyl]ethanamine
SMILESCOCCCS(=O)(=O)CC(N)c1ccc(CC(C)C)cc1
InChIInChI=1S/C16H27NO3S/c1-13(2)11-14-5-7-15(8-6-14)16(17)12-21(18,19)10-4-9-20-3/h5-8,13,16H,4,9-12,17H2,1-3H3
InChIKeyDQZMXFUDTGHXOI-UHFFFAOYSA-N
MW313.46 g/mol
LogP2.34
Rot. Bonds9

About 2-(3-methoxypropylsulfonyl)-1-[4-(2-methylpropyl)phenyl]ethanamine

2-(3-methoxypropylsulfonyl)-1-[4-(2-methylpropyl)phenyl]ethanamine (PubChem CID 64674466) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is 2-(3-methoxypropylsulfonyl)-1-[4-(2-methylpropyl)phenyl]ethanamine.

Molecular Properties

Compound Name2-(3-methoxypropylsulfonyl)-1-[4-(2-methylpropyl)phenyl]ethanamine
PubChem CID64674466
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Name2-(3-methoxypropylsulfonyl)-1-[4-(2-methylpropyl)phenyl]ethanamine
SMILESCOCCCS(=O)(=O)CC(N)c1ccc(CC(C)C)cc1
InChIInChI=1S/C16H27NO3S/c1-13(2)11-14-5-7-15(8-6-14)16(17)12-21(18,19)10-4-9-20-3/h5-8,13,16H,4,9-12,17H2,1-3H3
InChIKeyDQZMXFUDTGHXOI-UHFFFAOYSA-N
XLogP2.34
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 52.34
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 2-(3-methoxypropylsulfonyl)-1-[4-(2-methylpropyl)phenyl]ethanamine?
The IUPAC name of 2-(3-methoxypropylsulfonyl)-1-[4-(2-methylpropyl)phenyl]ethanamine (CID 64674466) is 2-(3-methoxypropylsulfonyl)-1-[4-(2-methylpropyl)phenyl]ethanamine.
What is the SMILES notation for 2-(3-methoxypropylsulfonyl)-1-[4-(2-methylpropyl)phenyl]ethanamine?
The canonical SMILES for 2-(3-methoxypropylsulfonyl)-1-[4-(2-methylpropyl)phenyl]ethanamine is COCCCS(=O)(=O)CC(N)c1ccc(CC(C)C)cc1.
What is the InChIKey of 2-(3-methoxypropylsulfonyl)-1-[4-(2-methylpropyl)phenyl]ethanamine?
The InChIKey is DQZMXFUDTGHXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-13(2)11-14-5-7-15(8-6-14)16(17)12-21(18,19)10-4-9-20-3/h5-8,13,16H,4,9-12,17H2,1-3H3.
What are the key properties of 2-(3-methoxypropylsulfonyl)-1-[4-(2-methylpropyl)phenyl]ethanamine?
2-(3-methoxypropylsulfonyl)-1-[4-(2-methylpropyl)phenyl]ethanamine has a molecular weight of 313.46 g/mol, XLogP of 2.34, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropylsulfonyl)-1-[4-(2-methylpropyl)phenyl]ethanamine is sourced from PubChem (CID 64674466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).