4-ethylsulfanyl-N-[(4-methyl-3-nitrophenyl)methyl]butan-2-amine

C14H22N2O2S — CID 115660431

IUPAC4-ethylsulfanyl-N-[(4-methyl-3-nitrophenyl)methyl]butan-2-amine
SMILESCCSCCC(C)NCc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H22N2O2S/c1-4-19-8-7-12(3)15-10-13-6-5-11(2)14(9-13)16(17)18/h5-6,9,12,15H,4,7-8,10H2,1-3H3
InChIKeyPSWNEEZPXJGILY-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.52
Rot. Bonds8

About 4-ethylsulfanyl-N-[(4-methyl-3-nitrophenyl)methyl]butan-2-amine

4-ethylsulfanyl-N-[(4-methyl-3-nitrophenyl)methyl]butan-2-amine (PubChem CID 115660431) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 4-ethylsulfanyl-N-[(4-methyl-3-nitrophenyl)methyl]butan-2-amine.

Molecular Properties

Compound Name4-ethylsulfanyl-N-[(4-methyl-3-nitrophenyl)methyl]butan-2-amine
PubChem CID115660431
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name4-ethylsulfanyl-N-[(4-methyl-3-nitrophenyl)methyl]butan-2-amine
SMILESCCSCCC(C)NCc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H22N2O2S/c1-4-19-8-7-12(3)15-10-13-6-5-11(2)14(9-13)16(17)18/h5-6,9,12,15H,4,7-8,10H2,1-3H3
InChIKeyPSWNEEZPXJGILY-UHFFFAOYSA-N
XLogP3.52
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.52
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

1-ethylsulfanyl-N-[(4-methyl-3-nitrophenyl)methyl]propan-2-amine
CID 115660639
N-[(4-bromo-3-nitrophenyl)methyl]-4-ethylsulfanylbutan-2-amine
CID 115660499
N-[(4-methyl-3-nitrophenyl)methyl]octan-2-amine
CID 43223050
N-[(3-bromo-5-nitrophenyl)methyl]-4-ethylsulfanylbutan-2-amine
CID 103351098
N-[(4-bromo-3-nitrophenyl)methyl]pentan-2-amine
CID 43223072
1-(4-fluorophenyl)-2-[(4-methyl-3-nitrophenyl)methylamino]propan-1-ol
CID 111422148
N-[(4-methyl-3-nitrophenyl)methyl]-1-thiophen-2-ylethanamine
CID 43223478
3-[(4-methyl-3-nitrophenyl)methylamino]pentanenitrile
CID 55101458
methyl (2S)-3-methyl-2-[(4-methyl-3-nitrophenyl)methylamino]butanoate
CID 43776089
3-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-2-propan-2-ylbutan-1-amine
CID 102904591
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylsulfanylbutan-2-amine
CID 115660394
2-(4-ethylphenyl)-2-[(4-methyl-3-nitrophenyl)methylamino]ethanol
CID 109380448

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-N-[(4-methyl-3-nitrophenyl)methyl]butan-2-amine?
The IUPAC name of 4-ethylsulfanyl-N-[(4-methyl-3-nitrophenyl)methyl]butan-2-amine (CID 115660431) is 4-ethylsulfanyl-N-[(4-methyl-3-nitrophenyl)methyl]butan-2-amine.
What is the SMILES notation for 4-ethylsulfanyl-N-[(4-methyl-3-nitrophenyl)methyl]butan-2-amine?
The canonical SMILES for 4-ethylsulfanyl-N-[(4-methyl-3-nitrophenyl)methyl]butan-2-amine is CCSCCC(C)NCc1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-ethylsulfanyl-N-[(4-methyl-3-nitrophenyl)methyl]butan-2-amine?
The InChIKey is PSWNEEZPXJGILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-4-19-8-7-12(3)15-10-13-6-5-11(2)14(9-13)16(17)18/h5-6,9,12,15H,4,7-8,10H2,1-3H3.
What are the key properties of 4-ethylsulfanyl-N-[(4-methyl-3-nitrophenyl)methyl]butan-2-amine?
4-ethylsulfanyl-N-[(4-methyl-3-nitrophenyl)methyl]butan-2-amine has a molecular weight of 282.41 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-N-[(4-methyl-3-nitrophenyl)methyl]butan-2-amine is sourced from PubChem (CID 115660431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).