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

C14H16N2O2S — CID 43509008

IUPACN-[(2-methyl-3-nitrophenyl)methyl]-2-thiophen-2-ylethanamine
SMILESCc1c(CNCCc2cccs2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O2S/c1-11-12(4-2-6-14(11)16(17)18)10-15-8-7-13-5-3-9-19-13/h2-6,9,15H,7-8,10H2,1H3
InChIKeyJYLZAUICLPKSMM-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.30
Rot. Bonds6

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

N-[(2-methyl-3-nitrophenyl)methyl]-2-thiophen-2-ylethanamine (PubChem CID 43509008) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is N-[(2-methyl-3-nitrophenyl)methyl]-2-thiophen-2-ylethanamine.

Molecular Properties

Compound NameN-[(2-methyl-3-nitrophenyl)methyl]-2-thiophen-2-ylethanamine
PubChem CID43509008
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC NameN-[(2-methyl-3-nitrophenyl)methyl]-2-thiophen-2-ylethanamine
SMILESCc1c(CNCCc2cccs2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O2S/c1-11-12(4-2-6-14(11)16(17)18)10-15-8-7-13-5-3-9-19-13/h2-6,9,15H,7-8,10H2,1H3
InChIKeyJYLZAUICLPKSMM-UHFFFAOYSA-N
XLogP3.30
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 ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-methyl-3-nitrophenyl)methyl]propan-1-amine
CID 43509035
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
2-[(2-methyl-3-nitrophenyl)methylamino]ethylurea
CID 83113507
2-(cyclopenten-1-yl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 106173882
1-(2-methyl-3-nitrophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
CID 103528033
2-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 43591038
1,1-dimethyl-3-[2-[(2-methyl-3-nitrophenyl)methylamino]ethyl]urea
CID 83120900
N-[(2-methyl-3-nitrophenyl)methyl]-2-[(2-methylpropan-2-yl)oxy]ethanamine
CID 103114868
N-[(2-methyl-3-nitrophenyl)methyl]-2-propan-2-yloxyethanamine
CID 104760132
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
5,5,5-trifluoro-N-[(2-methyl-3-nitrophenyl)methyl]pentan-1-amine
CID 115518960
N-[(2,6-dichlorophenyl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
CID 103114558

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-3-nitrophenyl)methyl]-2-thiophen-2-ylethanamine?
The IUPAC name of N-[(2-methyl-3-nitrophenyl)methyl]-2-thiophen-2-ylethanamine (CID 43509008) is N-[(2-methyl-3-nitrophenyl)methyl]-2-thiophen-2-ylethanamine.
What is the SMILES notation for N-[(2-methyl-3-nitrophenyl)methyl]-2-thiophen-2-ylethanamine?
The canonical SMILES for N-[(2-methyl-3-nitrophenyl)methyl]-2-thiophen-2-ylethanamine is Cc1c(CNCCc2cccs2)cccc1[N+](=O)[O-].
What is the InChIKey of N-[(2-methyl-3-nitrophenyl)methyl]-2-thiophen-2-ylethanamine?
The InChIKey is JYLZAUICLPKSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-11-12(4-2-6-14(11)16(17)18)10-15-8-7-13-5-3-9-19-13/h2-6,9,15H,7-8,10H2,1H3.
What are the key properties of N-[(2-methyl-3-nitrophenyl)methyl]-2-thiophen-2-ylethanamine?
N-[(2-methyl-3-nitrophenyl)methyl]-2-thiophen-2-ylethanamine has a molecular weight of 276.36 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-3-nitrophenyl)methyl]-2-thiophen-2-ylethanamine is sourced from PubChem (CID 43509008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).