N-[(5-ethylthiophen-2-yl)methyl]-1-(4-nitrophenyl)methanamine

C14H16N2O2S — CID 60875792

IUPACN-[(5-ethylthiophen-2-yl)methyl]-1-(4-nitrophenyl)methanamine
SMILESCCc1ccc(CNCc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C14H16N2O2S/c1-2-13-7-8-14(19-13)10-15-9-11-3-5-12(6-4-11)16(17)18/h3-8,15H,2,9-10H2,1H3
InChIKeyWJYNNDWDLZOMSM-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.51
Rot. Bonds6

About N-[(5-ethylthiophen-2-yl)methyl]-1-(4-nitrophenyl)methanamine

N-[(5-ethylthiophen-2-yl)methyl]-1-(4-nitrophenyl)methanamine (PubChem CID 60875792) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is N-[(5-ethylthiophen-2-yl)methyl]-1-(4-nitrophenyl)methanamine.

Molecular Properties

Compound NameN-[(5-ethylthiophen-2-yl)methyl]-1-(4-nitrophenyl)methanamine
PubChem CID60875792
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC NameN-[(5-ethylthiophen-2-yl)methyl]-1-(4-nitrophenyl)methanamine
SMILESCCc1ccc(CNCc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C14H16N2O2S/c1-2-13-7-8-14(19-13)10-15-9-11-3-5-12(6-4-11)16(17)18/h3-8,15H,2,9-10H2,1H3
InChIKeyWJYNNDWDLZOMSM-UHFFFAOYSA-N
XLogP3.51
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.51
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

N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-(4-nitrophenyl)methanamine
CID 103701893
4-[[(5-ethylthiophen-2-yl)methylamino]methyl]benzenesulfonamide
CID 62319235
1-(4-methylphenyl)-N-[(4-nitrophenyl)methyl]methanamine;hydrochloride
CID 17332527
N-[(4,5-dibromothiophen-2-yl)methyl]-1-(4-nitrophenyl)methanamine
CID 102834175
N-[(5-ethylthiophen-2-yl)methyl]-5-nitropyrimidin-2-amine
CID 113434398
N-[(3,5-dimethylphenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 61030106
1-(5-ethylthiophen-2-yl)-N-[(5-fluoro-2-nitrophenyl)methyl]methanamine
CID 106010790
1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)methanamine;hydrochloride
CID 17293373
2,2-dimethyl-N-[(4-nitrophenyl)methyl]propan-1-amine
CID 61167196
2-chloro-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]aniline
CID 114137154
azane;1-ethyl-4-nitrobenzene
CID 19043225
N-[(5-ethylthiophen-2-yl)methyl]-1-(furan-3-yl)methanamine
CID 115607181

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethylthiophen-2-yl)methyl]-1-(4-nitrophenyl)methanamine?
The IUPAC name of N-[(5-ethylthiophen-2-yl)methyl]-1-(4-nitrophenyl)methanamine (CID 60875792) is N-[(5-ethylthiophen-2-yl)methyl]-1-(4-nitrophenyl)methanamine.
What is the SMILES notation for N-[(5-ethylthiophen-2-yl)methyl]-1-(4-nitrophenyl)methanamine?
The canonical SMILES for N-[(5-ethylthiophen-2-yl)methyl]-1-(4-nitrophenyl)methanamine is CCc1ccc(CNCc2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of N-[(5-ethylthiophen-2-yl)methyl]-1-(4-nitrophenyl)methanamine?
The InChIKey is WJYNNDWDLZOMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-2-13-7-8-14(19-13)10-15-9-11-3-5-12(6-4-11)16(17)18/h3-8,15H,2,9-10H2,1H3.
What are the key properties of N-[(5-ethylthiophen-2-yl)methyl]-1-(4-nitrophenyl)methanamine?
N-[(5-ethylthiophen-2-yl)methyl]-1-(4-nitrophenyl)methanamine has a molecular weight of 276.36 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethylthiophen-2-yl)methyl]-1-(4-nitrophenyl)methanamine is sourced from PubChem (CID 60875792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).