N-[[3-(3-methylsulfonylpropoxy)-4-nitrophenyl]methyl]ethanamine

C13H20N2O5S — CID 63191055

IUPACN-[[3-(3-methylsulfonylpropoxy)-4-nitrophenyl]methyl]ethanamine
SMILESCCNCc1ccc([N+](=O)[O-])c(OCCCS(C)(=O)=O)c1
InChIInChI=1S/C13H20N2O5S/c1-3-14-10-11-5-6-12(15(16)17)13(9-11)20-7-4-8-21(2,18)19/h5-6,9,14H,3-4,7-8,10H2,1-2H3
InChIKeyHHTJKYCRBHGJGG-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.52
Rot. Bonds9

About N-[[3-(3-methylsulfonylpropoxy)-4-nitrophenyl]methyl]ethanamine

N-[[3-(3-methylsulfonylpropoxy)-4-nitrophenyl]methyl]ethanamine (PubChem CID 63191055) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is N-[[3-(3-methylsulfonylpropoxy)-4-nitrophenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-(3-methylsulfonylpropoxy)-4-nitrophenyl]methyl]ethanamine
PubChem CID63191055
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC NameN-[[3-(3-methylsulfonylpropoxy)-4-nitrophenyl]methyl]ethanamine
SMILESCCNCc1ccc([N+](=O)[O-])c(OCCCS(C)(=O)=O)c1
InChIInChI=1S/C13H20N2O5S/c1-3-14-10-11-5-6-12(15(16)17)13(9-11)20-7-4-8-21(2,18)19/h5-6,9,14H,3-4,7-8,10H2,1-2H3
InChIKeyHHTJKYCRBHGJGG-UHFFFAOYSA-N
XLogP1.52
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-methylsulfonylpropoxy)-4-nitrophenyl]methyl]ethanamine?
The IUPAC name of N-[[3-(3-methylsulfonylpropoxy)-4-nitrophenyl]methyl]ethanamine (CID 63191055) is N-[[3-(3-methylsulfonylpropoxy)-4-nitrophenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-(3-methylsulfonylpropoxy)-4-nitrophenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-(3-methylsulfonylpropoxy)-4-nitrophenyl]methyl]ethanamine is CCNCc1ccc([N+](=O)[O-])c(OCCCS(C)(=O)=O)c1.
What is the InChIKey of N-[[3-(3-methylsulfonylpropoxy)-4-nitrophenyl]methyl]ethanamine?
The InChIKey is HHTJKYCRBHGJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-3-14-10-11-5-6-12(15(16)17)13(9-11)20-7-4-8-21(2,18)19/h5-6,9,14H,3-4,7-8,10H2,1-2H3.
What are the key properties of N-[[3-(3-methylsulfonylpropoxy)-4-nitrophenyl]methyl]ethanamine?
N-[[3-(3-methylsulfonylpropoxy)-4-nitrophenyl]methyl]ethanamine has a molecular weight of 316.38 g/mol, XLogP of 1.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-methylsulfonylpropoxy)-4-nitrophenyl]methyl]ethanamine is sourced from PubChem (CID 63191055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).