N-[(4-methyl-3-nitrophenyl)methyl]-1-thiophen-2-ylethanamine

C14H16N2O2S — CID 43223478

IUPACN-[(4-methyl-3-nitrophenyl)methyl]-1-thiophen-2-ylethanamine
SMILESCc1ccc(CNC(C)c2cccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O2S/c1-10-5-6-12(8-13(10)16(17)18)9-15-11(2)14-4-3-7-19-14/h3-8,11,15H,9H2,1-2H3
InChIKeyOIYRABXTESNNLE-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.82
Rot. Bonds5

About N-[(4-methyl-3-nitrophenyl)methyl]-1-thiophen-2-ylethanamine

N-[(4-methyl-3-nitrophenyl)methyl]-1-thiophen-2-ylethanamine (PubChem CID 43223478) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is N-[(4-methyl-3-nitrophenyl)methyl]-1-thiophen-2-ylethanamine.

Molecular Properties

Compound NameN-[(4-methyl-3-nitrophenyl)methyl]-1-thiophen-2-ylethanamine
PubChem CID43223478
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC NameN-[(4-methyl-3-nitrophenyl)methyl]-1-thiophen-2-ylethanamine
SMILESCc1ccc(CNC(C)c2cccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O2S/c1-10-5-6-12(8-13(10)16(17)18)9-15-11(2)14-4-3-7-19-14/h3-8,11,15H,9H2,1-2H3
InChIKeyOIYRABXTESNNLE-UHFFFAOYSA-N
XLogP3.82
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.82
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'}

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Related Compounds

1-(4-methyl-3-nitrophenyl)-N-[(1R)-1-thiophen-2-ylethyl]ethanamine
CID 81398487
(1S)-N-[(4-bromo-3-methylphenyl)methyl]-1-thiophen-2-ylethanamine
CID 81398523
1-(3-fluorophenyl)-N-[(4-methyl-3-nitrophenyl)methyl]ethanamine
CID 43223840
(1R)-N-[(5-fluoro-2-nitrophenyl)methyl]-1-thiophen-2-ylethanamine
CID 81408094
2,5-dimethyl-4-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 103144969
N-[2-(4-nitrophenyl)ethyl]-1-thiophen-2-ylethanamine
CID 43534507
N-[(4-methyl-3-nitrophenyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanamine
CID 91647369
(1S)-N-[(3,5-dimethylphenyl)methyl]-1-thiophen-2-ylethanamine
CID 81398150
(1S)-N-[(3,4-dichlorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 28683372
1-ethylsulfanyl-N-[(4-methyl-3-nitrophenyl)methyl]propan-2-amine
CID 115660639
N-benzyl-1-thiophen-2-ylethanamine
CID 43177509
N-[(4-methyl-3-nitrophenyl)methyl]octan-2-amine
CID 43223050

Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-3-nitrophenyl)methyl]-1-thiophen-2-ylethanamine?
The IUPAC name of N-[(4-methyl-3-nitrophenyl)methyl]-1-thiophen-2-ylethanamine (CID 43223478) is N-[(4-methyl-3-nitrophenyl)methyl]-1-thiophen-2-ylethanamine.
What is the SMILES notation for N-[(4-methyl-3-nitrophenyl)methyl]-1-thiophen-2-ylethanamine?
The canonical SMILES for N-[(4-methyl-3-nitrophenyl)methyl]-1-thiophen-2-ylethanamine is Cc1ccc(CNC(C)c2cccs2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-methyl-3-nitrophenyl)methyl]-1-thiophen-2-ylethanamine?
The InChIKey is OIYRABXTESNNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-10-5-6-12(8-13(10)16(17)18)9-15-11(2)14-4-3-7-19-14/h3-8,11,15H,9H2,1-2H3.
What are the key properties of N-[(4-methyl-3-nitrophenyl)methyl]-1-thiophen-2-ylethanamine?
N-[(4-methyl-3-nitrophenyl)methyl]-1-thiophen-2-ylethanamine has a molecular weight of 276.36 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-3-nitrophenyl)methyl]-1-thiophen-2-ylethanamine is sourced from PubChem (CID 43223478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).