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

C13H20N2O2S — CID 115660639

IUPAC1-ethylsulfanyl-N-[(4-methyl-3-nitrophenyl)methyl]propan-2-amine
SMILESCCSCC(C)NCc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O2S/c1-4-18-9-11(3)14-8-12-6-5-10(2)13(7-12)15(16)17/h5-7,11,14H,4,8-9H2,1-3H3
InChIKeyHCFLPYJKSFAEJC-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.13
Rot. Bonds7

About 1-ethylsulfanyl-N-[(4-methyl-3-nitrophenyl)methyl]propan-2-amine

1-ethylsulfanyl-N-[(4-methyl-3-nitrophenyl)methyl]propan-2-amine (PubChem CID 115660639) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 1-ethylsulfanyl-N-[(4-methyl-3-nitrophenyl)methyl]propan-2-amine.

Molecular Properties

Compound Name1-ethylsulfanyl-N-[(4-methyl-3-nitrophenyl)methyl]propan-2-amine
PubChem CID115660639
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name1-ethylsulfanyl-N-[(4-methyl-3-nitrophenyl)methyl]propan-2-amine
SMILESCCSCC(C)NCc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O2S/c1-4-18-9-11(3)14-8-12-6-5-10(2)13(7-12)15(16)17/h5-7,11,14H,4,8-9H2,1-3H3
InChIKeyHCFLPYJKSFAEJC-UHFFFAOYSA-N
XLogP3.13
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.13
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

4-ethylsulfanyl-N-[(4-methyl-3-nitrophenyl)methyl]butan-2-amine
CID 115660431
N-[(4-methyl-3-nitrophenyl)methyl]octan-2-amine
CID 43223050
1-ethylsulfanyl-N-[(3-nitrophenyl)methyl]propan-2-amine
CID 115660699
N-[(4-bromo-3-nitrophenyl)methyl]-4-ethylsulfanylbutan-2-amine
CID 115660499
N-(1-ethylsulfanylpropan-2-yl)-3-methyl-4-nitroaniline
CID 115886103
methyl (2S)-3-methyl-2-[(4-methyl-3-nitrophenyl)methylamino]butanoate
CID 43776089
3-[(4-methyl-3-nitrophenyl)methylamino]pentanenitrile
CID 55101458
N-[(4-methyl-3-nitrophenyl)methyl]-1-thiophen-2-ylethanamine
CID 43223478
3-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-2-propan-2-ylbutan-1-amine
CID 102904591
2-(4-ethylphenyl)-2-[(4-methyl-3-nitrophenyl)methylamino]ethanol
CID 109380448
1-(3-fluorophenyl)-N-[(4-methyl-3-nitrophenyl)methyl]ethanamine
CID 43223840
1-(4-fluorophenyl)-2-[(4-methyl-3-nitrophenyl)methylamino]propan-1-ol
CID 111422148

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-N-[(4-methyl-3-nitrophenyl)methyl]propan-2-amine?
The IUPAC name of 1-ethylsulfanyl-N-[(4-methyl-3-nitrophenyl)methyl]propan-2-amine (CID 115660639) is 1-ethylsulfanyl-N-[(4-methyl-3-nitrophenyl)methyl]propan-2-amine.
What is the SMILES notation for 1-ethylsulfanyl-N-[(4-methyl-3-nitrophenyl)methyl]propan-2-amine?
The canonical SMILES for 1-ethylsulfanyl-N-[(4-methyl-3-nitrophenyl)methyl]propan-2-amine is CCSCC(C)NCc1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 1-ethylsulfanyl-N-[(4-methyl-3-nitrophenyl)methyl]propan-2-amine?
The InChIKey is HCFLPYJKSFAEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-4-18-9-11(3)14-8-12-6-5-10(2)13(7-12)15(16)17/h5-7,11,14H,4,8-9H2,1-3H3.
What are the key properties of 1-ethylsulfanyl-N-[(4-methyl-3-nitrophenyl)methyl]propan-2-amine?
1-ethylsulfanyl-N-[(4-methyl-3-nitrophenyl)methyl]propan-2-amine has a molecular weight of 268.38 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-N-[(4-methyl-3-nitrophenyl)methyl]propan-2-amine is sourced from PubChem (CID 115660639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).