1-(5-methylthiophen-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine

C14H16N2O2S — CID 60875775

IUPAC1-(5-methylthiophen-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine
SMILESCc1ccc(C(C)NCc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C14H16N2O2S/c1-10-3-8-14(19-10)11(2)15-9-12-4-6-13(7-5-12)16(17)18/h3-8,11,15H,9H2,1-2H3
InChIKeyAVXHZZRLEGPVBV-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.82
Rot. Bonds5

About 1-(5-methylthiophen-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine

1-(5-methylthiophen-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine (PubChem CID 60875775) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 1-(5-methylthiophen-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-(5-methylthiophen-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine
PubChem CID60875775
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name1-(5-methylthiophen-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine
SMILESCc1ccc(C(C)NCc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C14H16N2O2S/c1-10-3-8-14(19-10)11(2)15-9-12-4-6-13(7-5-12)16(17)18/h3-8,11,15H,9H2,1-2H3
InChIKeyAVXHZZRLEGPVBV-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-(5-methylthiophen-2-yl)-N-[2-(4-nitrophenyl)ethyl]ethanamine
CID 61218700
1-(5-chlorothiophen-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 43432653
1-(5-methylthiophen-2-yl)-N-[(4-propan-2-ylphenyl)methyl]ethanamine
CID 61472993
1-(5-methylthiophen-2-yl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
CID 54952740
1-(5-methyl-1,3-thiazol-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 115680252
1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 61060539
(2S)-3-methyl-N-[(4-nitrophenyl)methyl]butan-2-amine
CID 28833402
N-[(3-chloro-4-methylphenyl)methyl]-1-(5-methylthiophen-2-yl)ethanamine
CID 106816707
2,6-dimethyl-N-[(4-nitrophenyl)methyl]heptan-4-amine
CID 63450301
N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)ethanamine
CID 43297287
(1R)-1-(4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 81367242
1-(5-methylthiophen-2-yl)-N-[(2,4,6-trimethylphenyl)methyl]ethanamine
CID 61473381

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylthiophen-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine?
The IUPAC name of 1-(5-methylthiophen-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine (CID 60875775) is 1-(5-methylthiophen-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine.
What is the SMILES notation for 1-(5-methylthiophen-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine?
The canonical SMILES for 1-(5-methylthiophen-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine is Cc1ccc(C(C)NCc2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of 1-(5-methylthiophen-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine?
The InChIKey is AVXHZZRLEGPVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-10-3-8-14(19-10)11(2)15-9-12-4-6-13(7-5-12)16(17)18/h3-8,11,15H,9H2,1-2H3.
What are the key properties of 1-(5-methylthiophen-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine?
1-(5-methylthiophen-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine 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 1-(5-methylthiophen-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine is sourced from PubChem (CID 60875775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).