1-methylsulfanyl-N-[1-(4-nitrophenyl)ethyl]butan-2-amine

C13H20N2O2S — CID 113350304

IUPAC1-methylsulfanyl-N-[1-(4-nitrophenyl)ethyl]butan-2-amine
SMILESCCC(CSC)NC(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H20N2O2S/c1-4-12(9-18-3)14-10(2)11-5-7-13(8-6-11)15(16)17/h5-8,10,12,14H,4,9H2,1-3H3
InChIKeyMPPOKVSUXNIBPJ-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.39
Rot. Bonds7

About 1-methylsulfanyl-N-[1-(4-nitrophenyl)ethyl]butan-2-amine

1-methylsulfanyl-N-[1-(4-nitrophenyl)ethyl]butan-2-amine (PubChem CID 113350304) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 1-methylsulfanyl-N-[1-(4-nitrophenyl)ethyl]butan-2-amine.

Molecular Properties

Compound Name1-methylsulfanyl-N-[1-(4-nitrophenyl)ethyl]butan-2-amine
PubChem CID113350304
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name1-methylsulfanyl-N-[1-(4-nitrophenyl)ethyl]butan-2-amine
SMILESCCC(CSC)NC(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H20N2O2S/c1-4-12(9-18-3)14-10(2)11-5-7-13(8-6-11)15(16)17/h5-8,10,12,14H,4,9H2,1-3H3
InChIKeyMPPOKVSUXNIBPJ-UHFFFAOYSA-N
XLogP3.39
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.39
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'}

Analyze 1-methylsulfanyl-N-[1-(4-nitrophenyl)ethyl]butan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methylsulfanyl-N-[1-(3-nitrophenyl)ethyl]butan-2-amine
CID 113350913
N-[1-(4-chlorophenyl)ethyl]-1-methylsulfanylbutan-2-amine
CID 115899225
N-[1-(4-nitrophenyl)ethyl]-1-phenylethanamine
CID 43297246
2-ethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine
CID 115718046
N-[1-(4-nitrophenyl)ethyl]-1-piperidin-1-ylpropan-2-amine
CID 43749027
(2S)-2-[1-(3-nitrophenyl)ethylamino]butan-1-ol
CID 104980376
(2S)-2-[1-(4-nitrophenyl)ethylamino]-2-phenylethanol
CID 103784100
3-ethyl-1-[1-(4-nitrophenyl)ethylamino]pentan-2-ol
CID 103783080
N-[1-(4-nitrophenyl)ethyl]prop-2-yn-1-amine
CID 43297240
N-[(3-methylthiophen-2-yl)methyl]-1-(4-nitrophenyl)ethanamine
CID 79822198
N-[(1S)-1-(furan-2-yl)ethyl]-1-(4-nitrophenyl)ethanamine
CID 81403263
N-[1-(4-nitrophenyl)ethyl]octan-1-amine
CID 115566762

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-N-[1-(4-nitrophenyl)ethyl]butan-2-amine?
The IUPAC name of 1-methylsulfanyl-N-[1-(4-nitrophenyl)ethyl]butan-2-amine (CID 113350304) is 1-methylsulfanyl-N-[1-(4-nitrophenyl)ethyl]butan-2-amine.
What is the SMILES notation for 1-methylsulfanyl-N-[1-(4-nitrophenyl)ethyl]butan-2-amine?
The canonical SMILES for 1-methylsulfanyl-N-[1-(4-nitrophenyl)ethyl]butan-2-amine is CCC(CSC)NC(C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-methylsulfanyl-N-[1-(4-nitrophenyl)ethyl]butan-2-amine?
The InChIKey is MPPOKVSUXNIBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-4-12(9-18-3)14-10(2)11-5-7-13(8-6-11)15(16)17/h5-8,10,12,14H,4,9H2,1-3H3.
What are the key properties of 1-methylsulfanyl-N-[1-(4-nitrophenyl)ethyl]butan-2-amine?
1-methylsulfanyl-N-[1-(4-nitrophenyl)ethyl]butan-2-amine has a molecular weight of 268.38 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-N-[1-(4-nitrophenyl)ethyl]butan-2-amine is sourced from PubChem (CID 113350304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).