2-methyl-2-methylsulfonyl-N-[1-(4-nitrophenyl)ethyl]propan-1-amine

C13H20N2O4S — CID 79551875

IUPAC2-methyl-2-methylsulfonyl-N-[1-(4-nitrophenyl)ethyl]propan-1-amine
SMILESCC(NCC(C)(C)S(C)(=O)=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H20N2O4S/c1-10(14-9-13(2,3)20(4,18)19)11-5-7-12(8-6-11)15(16)17/h5-8,10,14H,9H2,1-4H3
InChIKeySRTADNQPZWZVMW-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.07
Rot. Bonds6

About 2-methyl-2-methylsulfonyl-N-[1-(4-nitrophenyl)ethyl]propan-1-amine

2-methyl-2-methylsulfonyl-N-[1-(4-nitrophenyl)ethyl]propan-1-amine (PubChem CID 79551875) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-methyl-2-methylsulfonyl-N-[1-(4-nitrophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-2-methylsulfonyl-N-[1-(4-nitrophenyl)ethyl]propan-1-amine
PubChem CID79551875
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name2-methyl-2-methylsulfonyl-N-[1-(4-nitrophenyl)ethyl]propan-1-amine
SMILESCC(NCC(C)(C)S(C)(=O)=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H20N2O4S/c1-10(14-9-13(2,3)20(4,18)19)11-5-7-12(8-6-11)15(16)17/h5-8,10,14H,9H2,1-4H3
InChIKeySRTADNQPZWZVMW-UHFFFAOYSA-N
XLogP2.07
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-fluorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 79552508
N-[1-(4-methoxyphenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 79559232
3,3-dimethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine
CID 113260560
N-[1-(4-nitrophenyl)ethyl]prop-2-yn-1-amine
CID 43297240
2-bromo-N-[1-(4-nitrophenyl)ethyl]prop-2-en-1-amine
CID 115717297
2-ethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine
CID 115718046
(2S,4R)-4-methyl-5-[[(1R)-1-(4-nitrophenyl)ethyl]amino]pentan-2-ol
CID 129378741
N'-methyl-N-[1-(4-nitrophenyl)ethyl]-N'-propan-2-ylethane-1,2-diamine
CID 62635051
4-methyl-N-[1-(4-nitrophenyl)ethyl]pentan-1-amine
CID 54914062
N-[1-(4-nitrophenyl)ethyl]octan-1-amine
CID 115566762
N-[1-(4-nitrophenyl)ethyl]-3-phenylpropan-1-amine
CID 43297352
2-(hydroxymethyl)-2-[1-(4-nitrophenyl)ethylamino]propane-1,3-diol
CID 107850371

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-methylsulfonyl-N-[1-(4-nitrophenyl)ethyl]propan-1-amine?
The IUPAC name of 2-methyl-2-methylsulfonyl-N-[1-(4-nitrophenyl)ethyl]propan-1-amine (CID 79551875) is 2-methyl-2-methylsulfonyl-N-[1-(4-nitrophenyl)ethyl]propan-1-amine.
What is the SMILES notation for 2-methyl-2-methylsulfonyl-N-[1-(4-nitrophenyl)ethyl]propan-1-amine?
The canonical SMILES for 2-methyl-2-methylsulfonyl-N-[1-(4-nitrophenyl)ethyl]propan-1-amine is CC(NCC(C)(C)S(C)(=O)=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-methyl-2-methylsulfonyl-N-[1-(4-nitrophenyl)ethyl]propan-1-amine?
The InChIKey is SRTADNQPZWZVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-10(14-9-13(2,3)20(4,18)19)11-5-7-12(8-6-11)15(16)17/h5-8,10,14H,9H2,1-4H3.
What are the key properties of 2-methyl-2-methylsulfonyl-N-[1-(4-nitrophenyl)ethyl]propan-1-amine?
2-methyl-2-methylsulfonyl-N-[1-(4-nitrophenyl)ethyl]propan-1-amine has a molecular weight of 300.38 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-methylsulfonyl-N-[1-(4-nitrophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 79551875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).