2-[(dimethylamino)methyl]-N-[(5-nitrothiophen-3-yl)methyl]aniline

C14H17N3O2S — CID 60812213

IUPAC2-[(dimethylamino)methyl]-N-[(5-nitrothiophen-3-yl)methyl]aniline
SMILESCN(C)Cc1ccccc1NCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C14H17N3O2S/c1-16(2)9-12-5-3-4-6-13(12)15-8-11-7-14(17(18)19)20-10-11/h3-7,10,15H,8-9H2,1-2H3
InChIKeyNKLVESAEUPSZNG-UHFFFAOYSA-N
MW291.38 g/mol
LogP3.33
Rot. Bonds6

About 2-[(dimethylamino)methyl]-N-[(5-nitrothiophen-3-yl)methyl]aniline

2-[(dimethylamino)methyl]-N-[(5-nitrothiophen-3-yl)methyl]aniline (PubChem CID 60812213) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-N-[(5-nitrothiophen-3-yl)methyl]aniline.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-N-[(5-nitrothiophen-3-yl)methyl]aniline
PubChem CID60812213
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name2-[(dimethylamino)methyl]-N-[(5-nitrothiophen-3-yl)methyl]aniline
SMILESCN(C)Cc1ccccc1NCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C14H17N3O2S/c1-16(2)9-12-5-3-4-6-13(12)15-8-11-7-14(17(18)19)20-10-11/h3-7,10,15H,8-9H2,1-2H3
InChIKeyNKLVESAEUPSZNG-UHFFFAOYSA-N
XLogP3.33
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 53.33
H-Bond Donors ≤ 51
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 2-[(dimethylamino)methyl]-N-[(5-nitrothiophen-3-yl)methyl]aniline 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-[(dimethylamino)methyl]-N-[(4-nitrophenyl)methyl]aniline
CID 43750052
1-(2-bromophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
CID 61402045
2,4-dimethyl-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 115650278
4-N,4-N-dimethyl-3-N-[(5-nitrothiophen-3-yl)methyl]pyridine-3,4-diamine
CID 60812575
2-[2-[(5-nitrothiophen-3-yl)methylamino]phenyl]sulfanylacetamide
CID 60810588
N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]ethane-1,2-diamine
CID 60811272
2-methyl-N-[(5-nitrothiophen-3-yl)methyl]propan-2-amine
CID 60811398
2-bromo-4-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 60812585
N-[(5-nitrothiophen-3-yl)methyl]-1H-indazol-4-amine
CID 54865659
2-[(dimethylamino)methyl]-N-[(3-methylphenyl)methyl]aniline
CID 43435902
N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]propane-1,3-diamine
CID 60810721
2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-5-(trifluoromethyl)aniline
CID 66480932

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-N-[(5-nitrothiophen-3-yl)methyl]aniline?
The IUPAC name of 2-[(dimethylamino)methyl]-N-[(5-nitrothiophen-3-yl)methyl]aniline (CID 60812213) is 2-[(dimethylamino)methyl]-N-[(5-nitrothiophen-3-yl)methyl]aniline.
What is the SMILES notation for 2-[(dimethylamino)methyl]-N-[(5-nitrothiophen-3-yl)methyl]aniline?
The canonical SMILES for 2-[(dimethylamino)methyl]-N-[(5-nitrothiophen-3-yl)methyl]aniline is CN(C)Cc1ccccc1NCc1csc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(dimethylamino)methyl]-N-[(5-nitrothiophen-3-yl)methyl]aniline?
The InChIKey is NKLVESAEUPSZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-16(2)9-12-5-3-4-6-13(12)15-8-11-7-14(17(18)19)20-10-11/h3-7,10,15H,8-9H2,1-2H3.
What are the key properties of 2-[(dimethylamino)methyl]-N-[(5-nitrothiophen-3-yl)methyl]aniline?
2-[(dimethylamino)methyl]-N-[(5-nitrothiophen-3-yl)methyl]aniline has a molecular weight of 291.38 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-N-[(5-nitrothiophen-3-yl)methyl]aniline is sourced from PubChem (CID 60812213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).