N-[(4-chlorophenyl)methyl]-1-(5-nitrothiophen-2-yl)-2-phenylethanamine

C19H17ClN2O2S — CID 123742368

IUPACN-[(4-chlorophenyl)methyl]-1-(5-nitrothiophen-2-yl)-2-phenylethanamine
SMILESO=[N+]([O-])c1ccc(C(Cc2ccccc2)NCc2ccc(Cl)cc2)s1
InChIInChI=1S/C19H17ClN2O2S/c20-16-8-6-15(7-9-16)13-21-17(12-14-4-2-1-3-5-14)18-10-11-19(25-18)22(23)24/h1-11,17,21H,12-13H2
InChIKeyIISPGIWPKOUWKW-UHFFFAOYSA-N
MW372.88 g/mol
LogP5.38
Rot. Bonds7

About N-[(4-chlorophenyl)methyl]-1-(5-nitrothiophen-2-yl)-2-phenylethanamine

N-[(4-chlorophenyl)methyl]-1-(5-nitrothiophen-2-yl)-2-phenylethanamine (PubChem CID 123742368) has the molecular formula C19H17ClN2O2S and a molecular weight of 372.88 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-(5-nitrothiophen-2-yl)-2-phenylethanamine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-(5-nitrothiophen-2-yl)-2-phenylethanamine
PubChem CID123742368
Molecular FormulaC19H17ClN2O2S
Molecular Weight372.88 g/mol
Exact Mass372.07
IUPAC NameN-[(4-chlorophenyl)methyl]-1-(5-nitrothiophen-2-yl)-2-phenylethanamine
SMILESO=[N+]([O-])c1ccc(C(Cc2ccccc2)NCc2ccc(Cl)cc2)s1
InChIInChI=1S/C19H17ClN2O2S/c20-16-8-6-15(7-9-16)13-21-17(12-14-4-2-1-3-5-14)18-10-11-19(25-18)22(23)24/h1-11,17,21H,12-13H2
InChIKeyIISPGIWPKOUWKW-UHFFFAOYSA-N
XLogP5.38
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.88
LogP ≤ 55.38
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-[(4-chlorophenyl)methyl]-1-(5-nitrothiophen-2-yl)-2-phenylethanamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-1-(5-nitrothiophen-2-yl)-2-phenylethanamine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1-(5-nitrothiophen-2-yl)-2-phenylethanamine (CID 123742368) is N-[(4-chlorophenyl)methyl]-1-(5-nitrothiophen-2-yl)-2-phenylethanamine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-(5-nitrothiophen-2-yl)-2-phenylethanamine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-(5-nitrothiophen-2-yl)-2-phenylethanamine is O=[N+]([O-])c1ccc(C(Cc2ccccc2)NCc2ccc(Cl)cc2)s1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-(5-nitrothiophen-2-yl)-2-phenylethanamine?
The InChIKey is IISPGIWPKOUWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O2S/c20-16-8-6-15(7-9-16)13-21-17(12-14-4-2-1-3-5-14)18-10-11-19(25-18)22(23)24/h1-11,17,21H,12-13H2.
What are the key properties of N-[(4-chlorophenyl)methyl]-1-(5-nitrothiophen-2-yl)-2-phenylethanamine?
N-[(4-chlorophenyl)methyl]-1-(5-nitrothiophen-2-yl)-2-phenylethanamine has a molecular weight of 372.88 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-1-(5-nitrothiophen-2-yl)-2-phenylethanamine is sourced from PubChem (CID 123742368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).