N-[(3-methylthiophen-2-yl)methyl]-1-(4-nitrophenyl)ethanamine

C14H16N2O2S — CID 79822198

IUPACN-[(3-methylthiophen-2-yl)methyl]-1-(4-nitrophenyl)ethanamine
SMILESCc1ccsc1CNC(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H16N2O2S/c1-10-7-8-19-14(10)9-15-11(2)12-3-5-13(6-4-12)16(17)18/h3-8,11,15H,9H2,1-2H3
InChIKeyOODLMHMASBNTNE-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.82
Rot. Bonds5

About N-[(3-methylthiophen-2-yl)methyl]-1-(4-nitrophenyl)ethanamine

N-[(3-methylthiophen-2-yl)methyl]-1-(4-nitrophenyl)ethanamine (PubChem CID 79822198) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is N-[(3-methylthiophen-2-yl)methyl]-1-(4-nitrophenyl)ethanamine.

Molecular Properties

Compound NameN-[(3-methylthiophen-2-yl)methyl]-1-(4-nitrophenyl)ethanamine
PubChem CID79822198
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC NameN-[(3-methylthiophen-2-yl)methyl]-1-(4-nitrophenyl)ethanamine
SMILESCc1ccsc1CNC(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H16N2O2S/c1-10-7-8-19-14(10)9-15-11(2)12-3-5-13(6-4-12)16(17)18/h3-8,11,15H,9H2,1-2H3
InChIKeyOODLMHMASBNTNE-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

(1R)-1-(4-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 81350040
1-(4-fluorophenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 43180807
1-(2,3-dihydro-1H-inden-5-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 78971653
N-[(6-methyl-3-pyridinyl)methyl]-1-(4-nitrophenyl)ethanamine
CID 62995614
N-[1-(4-nitrophenyl)ethyl]prop-2-yn-1-amine
CID 43297240
2-bromo-N-[1-(4-nitrophenyl)ethyl]prop-2-en-1-amine
CID 115717297
(1R)-1-(4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 81367242
1-(3-bromophenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 43426705
N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)ethanamine
CID 43297287
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(4-nitrophenyl)ethanamine
CID 106370518
2-ethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine
CID 115718046
1-(4-nitrophenyl)-N-[(1-propan-2-ylcyclopropyl)methyl]ethanamine
CID 103742159

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylthiophen-2-yl)methyl]-1-(4-nitrophenyl)ethanamine?
The IUPAC name of N-[(3-methylthiophen-2-yl)methyl]-1-(4-nitrophenyl)ethanamine (CID 79822198) is N-[(3-methylthiophen-2-yl)methyl]-1-(4-nitrophenyl)ethanamine.
What is the SMILES notation for N-[(3-methylthiophen-2-yl)methyl]-1-(4-nitrophenyl)ethanamine?
The canonical SMILES for N-[(3-methylthiophen-2-yl)methyl]-1-(4-nitrophenyl)ethanamine is Cc1ccsc1CNC(C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(3-methylthiophen-2-yl)methyl]-1-(4-nitrophenyl)ethanamine?
The InChIKey is OODLMHMASBNTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-10-7-8-19-14(10)9-15-11(2)12-3-5-13(6-4-12)16(17)18/h3-8,11,15H,9H2,1-2H3.
What are the key properties of N-[(3-methylthiophen-2-yl)methyl]-1-(4-nitrophenyl)ethanamine?
N-[(3-methylthiophen-2-yl)methyl]-1-(4-nitrophenyl)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 N-[(3-methylthiophen-2-yl)methyl]-1-(4-nitrophenyl)ethanamine is sourced from PubChem (CID 79822198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).