N-[[3-(2-methylsulfonylethoxy)-4-nitrophenyl]methyl]cyclopropanamine

C13H18N2O5S — CID 62114663

IUPACN-[[3-(2-methylsulfonylethoxy)-4-nitrophenyl]methyl]cyclopropanamine
SMILESCS(=O)(=O)CCOc1cc(CNC2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5S/c1-21(18,19)7-6-20-13-8-10(9-14-11-3-4-11)2-5-12(13)15(16)17/h2,5,8,11,14H,3-4,6-7,9H2,1H3
InChIKeyWLKCMOUCZGIDGL-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.27
Rot. Bonds8

About N-[[3-(2-methylsulfonylethoxy)-4-nitrophenyl]methyl]cyclopropanamine

N-[[3-(2-methylsulfonylethoxy)-4-nitrophenyl]methyl]cyclopropanamine (PubChem CID 62114663) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is N-[[3-(2-methylsulfonylethoxy)-4-nitrophenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-(2-methylsulfonylethoxy)-4-nitrophenyl]methyl]cyclopropanamine
PubChem CID62114663
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC NameN-[[3-(2-methylsulfonylethoxy)-4-nitrophenyl]methyl]cyclopropanamine
SMILESCS(=O)(=O)CCOc1cc(CNC2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5S/c1-21(18,19)7-6-20-13-8-10(9-14-11-3-4-11)2-5-12(13)15(16)17/h2,5,8,11,14H,3-4,6-7,9H2,1H3
InChIKeyWLKCMOUCZGIDGL-UHFFFAOYSA-N
XLogP1.27
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(4-nitro-3-propoxyphenyl)methyl]cyclopropanamine
CID 55040963
N-[[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]methyl]cyclopropanamine
CID 62115529
N-[[3-(2-methylsulfonylethoxy)-4-nitrophenyl]methyl]ethanamine
CID 62116916
4-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-1-ol
CID 62114489
N-[[3-(cyclopropylmethoxy)-4-nitrophenyl]methyl]cyclopropanamine
CID 62114665
1-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-2-ol
CID 62116065
N-[[3-(2-ethylbutoxy)-4-nitrophenyl]methyl]cyclopropanamine
CID 82927303
N-[[3-(3-methylsulfonylpropoxy)-4-nitrophenyl]methyl]ethanamine
CID 63191055
N-[[4-nitro-3-(oxolan-3-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 62115707
N-[[3-(2-ethylsulfonylethoxy)-4-nitrophenyl]methyl]ethanamine
CID 62116392
N-[[4-(3-ethoxypropoxy)-3-nitrophenyl]methyl]cyclopropanamine
CID 65176724
N-[[3-nitro-4-(2-propoxyethoxy)phenyl]methyl]cyclopropanamine
CID 106449734

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-methylsulfonylethoxy)-4-nitrophenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-(2-methylsulfonylethoxy)-4-nitrophenyl]methyl]cyclopropanamine (CID 62114663) is N-[[3-(2-methylsulfonylethoxy)-4-nitrophenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-(2-methylsulfonylethoxy)-4-nitrophenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-(2-methylsulfonylethoxy)-4-nitrophenyl]methyl]cyclopropanamine is CS(=O)(=O)CCOc1cc(CNC2CC2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[[3-(2-methylsulfonylethoxy)-4-nitrophenyl]methyl]cyclopropanamine?
The InChIKey is WLKCMOUCZGIDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-21(18,19)7-6-20-13-8-10(9-14-11-3-4-11)2-5-12(13)15(16)17/h2,5,8,11,14H,3-4,6-7,9H2,1H3.
What are the key properties of N-[[3-(2-methylsulfonylethoxy)-4-nitrophenyl]methyl]cyclopropanamine?
N-[[3-(2-methylsulfonylethoxy)-4-nitrophenyl]methyl]cyclopropanamine has a molecular weight of 314.36 g/mol, XLogP of 1.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-methylsulfonylethoxy)-4-nitrophenyl]methyl]cyclopropanamine is sourced from PubChem (CID 62114663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).