1-[(2-chloro-5-nitrophenyl)methylamino]-2-thiophen-2-ylpropan-2-ol

C14H15ClN2O3S — CID 111440574

IUPAC1-[(2-chloro-5-nitrophenyl)methylamino]-2-thiophen-2-ylpropan-2-ol
SMILESCC(O)(CNCc1cc([N+](=O)[O-])ccc1Cl)c1cccs1
InChIInChI=1S/C14H15ClN2O3S/c1-14(18,13-3-2-6-21-13)9-16-8-10-7-11(17(19)20)4-5-12(10)15/h2-7,16,18H,8-9H2,1H3
InChIKeyXXYKITBNBJJSDJ-UHFFFAOYSA-N
MW326.81 g/mol
LogP3.31
Rot. Bonds6

About 1-[(2-chloro-5-nitrophenyl)methylamino]-2-thiophen-2-ylpropan-2-ol

1-[(2-chloro-5-nitrophenyl)methylamino]-2-thiophen-2-ylpropan-2-ol (PubChem CID 111440574) has the molecular formula C14H15ClN2O3S and a molecular weight of 326.81 g/mol. Its IUPAC name is 1-[(2-chloro-5-nitrophenyl)methylamino]-2-thiophen-2-ylpropan-2-ol.

Molecular Properties

Compound Name1-[(2-chloro-5-nitrophenyl)methylamino]-2-thiophen-2-ylpropan-2-ol
PubChem CID111440574
Molecular FormulaC14H15ClN2O3S
Molecular Weight326.81 g/mol
Exact Mass326.05
IUPAC Name1-[(2-chloro-5-nitrophenyl)methylamino]-2-thiophen-2-ylpropan-2-ol
SMILESCC(O)(CNCc1cc([N+](=O)[O-])ccc1Cl)c1cccs1
InChIInChI=1S/C14H15ClN2O3S/c1-14(18,13-3-2-6-21-13)9-16-8-10-7-11(17(19)20)4-5-12(10)15/h2-7,16,18H,8-9H2,1H3
InChIKeyXXYKITBNBJJSDJ-UHFFFAOYSA-N
XLogP3.31
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(2-chloro-5-nitrophenyl)methylamino]-2-thiophen-2-ylpropan-2-ol 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-4-nitrophenyl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine
CID 80526561
1-N-[(2-chloro-5-nitrophenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 43462316
N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-nitrobenzamide
CID 90499784
1-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-methyl-5-nitrophenyl)urea
CID 111442853
N-[(2-chloro-5-nitrophenyl)methyl]propan-1-amine
CID 43462195
N-[(5-chloro-2-nitrophenyl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine
CID 78998840
N-[(2-chloro-5-nitrophenyl)methyl]-2-ethylsulfinylethanamine
CID 115632389
3-[(2-chloro-4-nitrophenyl)methylamino]-2-methylpropane-1,2-diol
CID 66187647
N-[(2-chloro-5-nitrophenyl)methyl]-2-(1,3-thiazol-2-yl)ethanamine
CID 62316932
1-[(2-fluoro-5-methylphenyl)methylamino]-2-thiophen-2-ylpropan-2-ol
CID 111440507
1-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-2-ol
CID 111421866
3-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-1-ol
CID 113243430

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-nitrophenyl)methylamino]-2-thiophen-2-ylpropan-2-ol?
The IUPAC name of 1-[(2-chloro-5-nitrophenyl)methylamino]-2-thiophen-2-ylpropan-2-ol (CID 111440574) is 1-[(2-chloro-5-nitrophenyl)methylamino]-2-thiophen-2-ylpropan-2-ol.
What is the SMILES notation for 1-[(2-chloro-5-nitrophenyl)methylamino]-2-thiophen-2-ylpropan-2-ol?
The canonical SMILES for 1-[(2-chloro-5-nitrophenyl)methylamino]-2-thiophen-2-ylpropan-2-ol is CC(O)(CNCc1cc([N+](=O)[O-])ccc1Cl)c1cccs1.
What is the InChIKey of 1-[(2-chloro-5-nitrophenyl)methylamino]-2-thiophen-2-ylpropan-2-ol?
The InChIKey is XXYKITBNBJJSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3S/c1-14(18,13-3-2-6-21-13)9-16-8-10-7-11(17(19)20)4-5-12(10)15/h2-7,16,18H,8-9H2,1H3.
What are the key properties of 1-[(2-chloro-5-nitrophenyl)methylamino]-2-thiophen-2-ylpropan-2-ol?
1-[(2-chloro-5-nitrophenyl)methylamino]-2-thiophen-2-ylpropan-2-ol has a molecular weight of 326.81 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-nitrophenyl)methylamino]-2-thiophen-2-ylpropan-2-ol is sourced from PubChem (CID 111440574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).