N-methyl-1-(2-nitrophenyl)-1-propan-2-ylsulfinylmethanamine

C11H16N2O3S — CID 173309722

IUPACN-methyl-1-(2-nitrophenyl)-1-propan-2-ylsulfinylmethanamine
SMILESCNC(c1ccccc1[N+](=O)[O-])S(=O)C(C)C
InChIInChI=1S/C11H16N2O3S/c1-8(2)17(16)11(12-3)9-6-4-5-7-10(9)13(14)15/h4-8,11-12H,1-3H3
InChIKeyBTOYVVFVEZFCNJ-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.97
Rot. Bonds5

About N-methyl-1-(2-nitrophenyl)-1-propan-2-ylsulfinylmethanamine

N-methyl-1-(2-nitrophenyl)-1-propan-2-ylsulfinylmethanamine (PubChem CID 173309722) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is N-methyl-1-(2-nitrophenyl)-1-propan-2-ylsulfinylmethanamine.

Molecular Properties

Compound NameN-methyl-1-(2-nitrophenyl)-1-propan-2-ylsulfinylmethanamine
PubChem CID173309722
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC NameN-methyl-1-(2-nitrophenyl)-1-propan-2-ylsulfinylmethanamine
SMILESCNC(c1ccccc1[N+](=O)[O-])S(=O)C(C)C
InChIInChI=1S/C11H16N2O3S/c1-8(2)17(16)11(12-3)9-6-4-5-7-10(9)13(14)15/h4-8,11-12H,1-3H3
InChIKeyBTOYVVFVEZFCNJ-UHFFFAOYSA-N
XLogP1.97
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-3-(2-nitrophenyl)pentan-2-amine
CID 63200576
N-[1-(2-nitrophenyl)ethyl]propan-2-amine
CID 43147503
3-(methylamino)-1-(2-nitrophenyl)butan-1-ol
CID 145020704
1-(2-nitrophenyl)propane-1,2-diol
CID 10943439
methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195
1-(dibromomethyl)-2-nitrobenzene
CID 11066341
4-methylsulfinyl-N-[1-(2-nitrophenyl)ethyl]butan-2-amine
CID 115893071
1-(2-nitrophenyl)-N-(1-thiophen-2-ylethyl)ethanamine
CID 43147647
2-(2-nitrophenyl)propanethioic S-acid
CID 21317382
(1S,2S)-1-amino-1-(2-nitrophenyl)propan-2-ol
CID 55270082
1-(1-methoxy-2-methylpropyl)-2-nitrobenzene
CID 173058022
(2S)-1-[1-(2-nitrophenyl)ethylamino]propan-2-ol
CID 103906316

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(2-nitrophenyl)-1-propan-2-ylsulfinylmethanamine?
The IUPAC name of N-methyl-1-(2-nitrophenyl)-1-propan-2-ylsulfinylmethanamine (CID 173309722) is N-methyl-1-(2-nitrophenyl)-1-propan-2-ylsulfinylmethanamine.
What is the SMILES notation for N-methyl-1-(2-nitrophenyl)-1-propan-2-ylsulfinylmethanamine?
The canonical SMILES for N-methyl-1-(2-nitrophenyl)-1-propan-2-ylsulfinylmethanamine is CNC(c1ccccc1[N+](=O)[O-])S(=O)C(C)C.
What is the InChIKey of N-methyl-1-(2-nitrophenyl)-1-propan-2-ylsulfinylmethanamine?
The InChIKey is BTOYVVFVEZFCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-8(2)17(16)11(12-3)9-6-4-5-7-10(9)13(14)15/h4-8,11-12H,1-3H3.
What are the key properties of N-methyl-1-(2-nitrophenyl)-1-propan-2-ylsulfinylmethanamine?
N-methyl-1-(2-nitrophenyl)-1-propan-2-ylsulfinylmethanamine has a molecular weight of 256.33 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(2-nitrophenyl)-1-propan-2-ylsulfinylmethanamine is sourced from PubChem (CID 173309722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).