N-methyl-1-(4-methylsulfanylphenyl)-2-(2-nitrophenyl)ethanamine

C16H18N2O2S — CID 79213455

IUPACN-methyl-1-(4-methylsulfanylphenyl)-2-(2-nitrophenyl)ethanamine
SMILESCNC(Cc1ccccc1[N+](=O)[O-])c1ccc(SC)cc1
InChIInChI=1S/C16H18N2O2S/c1-17-15(12-7-9-14(21-2)10-8-12)11-13-5-3-4-6-16(13)18(19)20/h3-10,15,17H,11H2,1-2H3
InChIKeyPFDIPSSPLLXQFG-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.82
Rot. Bonds6

About N-methyl-1-(4-methylsulfanylphenyl)-2-(2-nitrophenyl)ethanamine

N-methyl-1-(4-methylsulfanylphenyl)-2-(2-nitrophenyl)ethanamine (PubChem CID 79213455) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is N-methyl-1-(4-methylsulfanylphenyl)-2-(2-nitrophenyl)ethanamine.

Molecular Properties

Compound NameN-methyl-1-(4-methylsulfanylphenyl)-2-(2-nitrophenyl)ethanamine
PubChem CID79213455
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC NameN-methyl-1-(4-methylsulfanylphenyl)-2-(2-nitrophenyl)ethanamine
SMILESCNC(Cc1ccccc1[N+](=O)[O-])c1ccc(SC)cc1
InChIInChI=1S/C16H18N2O2S/c1-17-15(12-7-9-14(21-2)10-8-12)11-13-5-3-4-6-16(13)18(19)20/h3-10,15,17H,11H2,1-2H3
InChIKeyPFDIPSSPLLXQFG-UHFFFAOYSA-N
XLogP3.82
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.82
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 N-methyl-1-(4-methylsulfanylphenyl)-2-(2-nitrophenyl)ethanamine 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

N-methyl-2-(2-nitrophenyl)-1-phenylethanamine;hydrochloride
CID 12915154
1-(4-iodophenyl)-N-methyl-2-(2-nitrophenyl)ethanamine
CID 61078222
N-methyl-2-(2-nitrophenyl)-1-pyridin-4-ylethanamine
CID 61078233
1-(3-chloro-4-iodophenyl)-N-methyl-2-(2-nitrophenyl)ethanamine
CID 103222354
1-(2-chlorophenyl)-N-methyl-2-(2-nitrophenyl)ethanamine
CID 12909659
1-(2-fluoro-3-methylphenyl)-N-methyl-2-(2-nitrophenyl)ethanamine
CID 81481100
1-(3-bromo-5-chlorophenyl)-N-methyl-2-(2-nitrophenyl)ethanamine
CID 107955239
4-methylsulfanyl-N-[(2-nitrophenyl)methyl]aniline
CID 28573211
N-ethyl-2-(2-nitrophenyl)-1-phenylethanamine
CID 12915155
N-methyl-1-(5-nitrofuran-2-yl)-2-(2-nitrophenyl)ethanamine
CID 61078228
N-methyl-2-(4-methyl-2-nitrophenyl)-1-phenylethanamine
CID 63199809
N-[(1S)-1-(4-chlorophenyl)-2-(2-nitrophenyl)ethyl]formamide
CID 125472852

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(4-methylsulfanylphenyl)-2-(2-nitrophenyl)ethanamine?
The IUPAC name of N-methyl-1-(4-methylsulfanylphenyl)-2-(2-nitrophenyl)ethanamine (CID 79213455) is N-methyl-1-(4-methylsulfanylphenyl)-2-(2-nitrophenyl)ethanamine.
What is the SMILES notation for N-methyl-1-(4-methylsulfanylphenyl)-2-(2-nitrophenyl)ethanamine?
The canonical SMILES for N-methyl-1-(4-methylsulfanylphenyl)-2-(2-nitrophenyl)ethanamine is CNC(Cc1ccccc1[N+](=O)[O-])c1ccc(SC)cc1.
What is the InChIKey of N-methyl-1-(4-methylsulfanylphenyl)-2-(2-nitrophenyl)ethanamine?
The InChIKey is PFDIPSSPLLXQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-17-15(12-7-9-14(21-2)10-8-12)11-13-5-3-4-6-16(13)18(19)20/h3-10,15,17H,11H2,1-2H3.
What are the key properties of N-methyl-1-(4-methylsulfanylphenyl)-2-(2-nitrophenyl)ethanamine?
N-methyl-1-(4-methylsulfanylphenyl)-2-(2-nitrophenyl)ethanamine has a molecular weight of 302.40 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(4-methylsulfanylphenyl)-2-(2-nitrophenyl)ethanamine is sourced from PubChem (CID 79213455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).