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

C12H18N2O5S — CID 64631837

IUPAC1-methylsulfonyl-N-[2-(4-nitrophenoxy)ethyl]propan-2-amine
SMILESCC(CS(C)(=O)=O)NCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N2O5S/c1-10(9-20(2,17)18)13-7-8-19-12-5-3-11(4-6-12)14(15)16/h3-6,10,13H,7-9H2,1-2H3
InChIKeyPXEVAMFODXZJRN-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.00
Rot. Bonds8

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

1-methylsulfonyl-N-[2-(4-nitrophenoxy)ethyl]propan-2-amine (PubChem CID 64631837) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is 1-methylsulfonyl-N-[2-(4-nitrophenoxy)ethyl]propan-2-amine.

Molecular Properties

Compound Name1-methylsulfonyl-N-[2-(4-nitrophenoxy)ethyl]propan-2-amine
PubChem CID64631837
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name1-methylsulfonyl-N-[2-(4-nitrophenoxy)ethyl]propan-2-amine
SMILESCC(CS(C)(=O)=O)NCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N2O5S/c1-10(9-20(2,17)18)13-7-8-19-12-5-3-11(4-6-12)14(15)16/h3-6,10,13H,7-9H2,1-2H3
InChIKeyPXEVAMFODXZJRN-UHFFFAOYSA-N
XLogP1.00
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.00
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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Related Compounds

(2R)-N-[2-(4-nitrophenoxy)ethyl]butan-2-amine
CID 2182561
4-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-2-amine
CID 54915420
2-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-3-amine
CID 61469674
2-methylsulfanyl-3-[2-(4-nitrophenoxy)ethylamino]butan-1-ol
CID 106160895
2-methyl-N-[2-(4-nitrophenoxy)ethyl]butan-1-amine
CID 62692225
8-(4-nitrophenoxy)octyl methanesulfonate
CID 177068019
N-[2-(4-nitrophenoxy)ethyl]propan-1-amine;hydrochloride
CID 70552691
2,2-difluoro-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 113303726
1-nitro-4-octadecoxybenzene
CID 4258205
4-[2-(4-nitroanilino)ethoxy]aniline
CID 63237676
N-(2-methylsulfanylethyl)-2-(4-nitrophenoxy)ethanamine
CID 63965329
N-[4-[2-[2-(4-nitrophenyl)ethylamino]ethoxy]phenyl]methanesulfonamide
CID 57203942

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-[2-(4-nitrophenoxy)ethyl]propan-2-amine?
The IUPAC name of 1-methylsulfonyl-N-[2-(4-nitrophenoxy)ethyl]propan-2-amine (CID 64631837) is 1-methylsulfonyl-N-[2-(4-nitrophenoxy)ethyl]propan-2-amine.
What is the SMILES notation for 1-methylsulfonyl-N-[2-(4-nitrophenoxy)ethyl]propan-2-amine?
The canonical SMILES for 1-methylsulfonyl-N-[2-(4-nitrophenoxy)ethyl]propan-2-amine is CC(CS(C)(=O)=O)NCCOc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-methylsulfonyl-N-[2-(4-nitrophenoxy)ethyl]propan-2-amine?
The InChIKey is PXEVAMFODXZJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-10(9-20(2,17)18)13-7-8-19-12-5-3-11(4-6-12)14(15)16/h3-6,10,13H,7-9H2,1-2H3.
What are the key properties of 1-methylsulfonyl-N-[2-(4-nitrophenoxy)ethyl]propan-2-amine?
1-methylsulfonyl-N-[2-(4-nitrophenoxy)ethyl]propan-2-amine has a molecular weight of 302.35 g/mol, XLogP of 1.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-[2-(4-nitrophenoxy)ethyl]propan-2-amine is sourced from PubChem (CID 64631837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).