N-[(2-chloro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine

C13H13ClN2O2S — CID 55121818

IUPACN-[(2-chloro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine
SMILESCC(NCc1cc([N+](=O)[O-])ccc1Cl)c1ccsc1
InChIInChI=1S/C13H13ClN2O2S/c1-9(10-4-5-19-8-10)15-7-11-6-12(16(17)18)2-3-13(11)14/h2-6,8-9,15H,7H2,1H3
InChIKeyVIUBLPBSHKPYOF-UHFFFAOYSA-N
MW296.78 g/mol
LogP4.16
Rot. Bonds5

About N-[(2-chloro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine

N-[(2-chloro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine (PubChem CID 55121818) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine
PubChem CID55121818
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine
SMILESCC(NCc1cc([N+](=O)[O-])ccc1Cl)c1ccsc1
InChIInChI=1S/C13H13ClN2O2S/c1-9(10-4-5-19-8-10)15-7-11-6-12(16(17)18)2-3-13(11)14/h2-6,8-9,15H,7H2,1H3
InChIKeyVIUBLPBSHKPYOF-UHFFFAOYSA-N
XLogP4.16
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 54.16
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-[(2-chloro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine 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-[(2-chloro-5-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 43462312
N-[(2-chloro-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 43462339
2-[(2-chloro-5-nitrophenyl)methylamino]propan-1-ol
CID 43499430
N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine
CID 62840986
N-[(3-fluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine
CID 112646749
N-[(2-chloro-5-nitrophenyl)methyl]but-3-en-2-amine
CID 115691062
N-[(2-chloro-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 43462310
(1R)-N-[(2-chloro-4-nitrophenyl)methyl]-1-phenylethanamine
CID 78953005
(1R)-N-[(2-chloro-4-nitrophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81350231
3-chloro-5-nitro-N-(1-thiophen-3-ylethyl)pyridin-2-amine
CID 114046558
(1R)-N-[(2-chloro-5-nitrophenyl)methyl]-1-cyclohexylethanamine
CID 81384193
1-(2-chloro-5-nitrophenyl)-N-(2-methylpropoxy)methanamine
CID 82708990

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine (CID 55121818) is N-[(2-chloro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine is CC(NCc1cc([N+](=O)[O-])ccc1Cl)c1ccsc1.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine?
The InChIKey is VIUBLPBSHKPYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c1-9(10-4-5-19-8-10)15-7-11-6-12(16(17)18)2-3-13(11)14/h2-6,8-9,15H,7H2,1H3.
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine?
N-[(2-chloro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine has a molecular weight of 296.78 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine is sourced from PubChem (CID 55121818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).