2-(4-nitrophenyl)-1-thiophen-2-ylethanamine;hydrochloride

C12H13ClN2O2S — CID 3062042

IUPAC2-(4-nitrophenyl)-1-thiophen-2-ylethanamine;hydrochloride
SMILESCl.NC(Cc1ccc([N+](=O)[O-])cc1)c1cccs1
InChIInChI=1S/C12H12N2O2S.ClH/c13-11(12-2-1-7-17-12)8-9-3-5-10(6-4-9)14(15)16;/h1-7,11H,8,13H2;1H
InChIKeyNOMSLMXDEIXEKE-UHFFFAOYSA-N
MW284.77 g/mol
LogP3.32
Rot. Bonds4

About 2-(4-nitrophenyl)-1-thiophen-2-ylethanamine;hydrochloride

2-(4-nitrophenyl)-1-thiophen-2-ylethanamine;hydrochloride (PubChem CID 3062042) has the molecular formula C12H13ClN2O2S and a molecular weight of 284.77 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-1-thiophen-2-ylethanamine;hydrochloride.

Molecular Properties

Compound Name2-(4-nitrophenyl)-1-thiophen-2-ylethanamine;hydrochloride
PubChem CID3062042
Molecular FormulaC12H13ClN2O2S
Molecular Weight284.77 g/mol
Exact Mass284.04
IUPAC Name2-(4-nitrophenyl)-1-thiophen-2-ylethanamine;hydrochloride
SMILESCl.NC(Cc1ccc([N+](=O)[O-])cc1)c1cccs1
InChIInChI=1S/C12H12N2O2S.ClH/c13-11(12-2-1-7-17-12)8-9-3-5-10(6-4-9)14(15)16;/h1-7,11H,8,13H2;1H
InChIKeyNOMSLMXDEIXEKE-UHFFFAOYSA-N
XLogP3.32
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 53.32
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 2-(4-nitrophenyl)-1-thiophen-2-ylethanamine;hydrochloride 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

2,5-Bis(4-nitrophenyl)thiophene
CID 4373578
4-(Thiophen-2-yl)aniline
CID 1072474
2-[(E)-2-(4-nitrophenyl)ethenyl]-5-thiophen-2-ylthiophene
CID 53330118
4-Methyl-n-[(5-nitrothiophen-2-yl)methyl]aniline
CID 784457
Nsc249303
CID 5892939
Thiophene, 3-(2-nitrophenyl)-
CID 11367733
4-(Thiophen-3-yl)aniline
CID 4130336
2-[2-Amino-2-(3-methylthiophen-2-yl)ethyl]aniline;hydrochloride
CID 45264800
4-(5-Nitrothiophen-2-yl)aniline
CID 85864891
(E)-2-methyl-3-[4-(4-nitrophenyl)thiophen-2-yl]prop-2-enamide
CID 127032202
2-(4-Nitrophenyl)thiophene
CID 609512
3-(4-Fluoro-2-nitrophenyl)thiophene
CID 44249286

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-1-thiophen-2-ylethanamine;hydrochloride?
The IUPAC name of 2-(4-nitrophenyl)-1-thiophen-2-ylethanamine;hydrochloride (CID 3062042) is 2-(4-nitrophenyl)-1-thiophen-2-ylethanamine;hydrochloride.
What is the SMILES notation for 2-(4-nitrophenyl)-1-thiophen-2-ylethanamine;hydrochloride?
The canonical SMILES for 2-(4-nitrophenyl)-1-thiophen-2-ylethanamine;hydrochloride is Cl.NC(Cc1ccc([N+](=O)[O-])cc1)c1cccs1.
What is the InChIKey of 2-(4-nitrophenyl)-1-thiophen-2-ylethanamine;hydrochloride?
The InChIKey is NOMSLMXDEIXEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S.ClH/c13-11(12-2-1-7-17-12)8-9-3-5-10(6-4-9)14(15)16;/h1-7,11H,8,13H2;1H.
What are the key properties of 2-(4-nitrophenyl)-1-thiophen-2-ylethanamine;hydrochloride?
2-(4-nitrophenyl)-1-thiophen-2-ylethanamine;hydrochloride has a molecular weight of 284.77 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-1-thiophen-2-ylethanamine;hydrochloride is sourced from PubChem (CID 3062042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).