1-cyclopentyl-N-ethyl-2-(4-nitrophenyl)sulfanylethanamine

C15H22N2O2S — CID 104755038

IUPAC1-cyclopentyl-N-ethyl-2-(4-nitrophenyl)sulfanylethanamine
SMILESCCNC(CSc1ccc([N+](=O)[O-])cc1)C1CCCC1
InChIInChI=1S/C15H22N2O2S/c1-2-16-15(12-5-3-4-6-12)11-20-14-9-7-13(8-10-14)17(18)19/h7-10,12,15-16H,2-6,11H2,1H3
InChIKeyMYIXEXKADNMRDL-UHFFFAOYSA-N
MW294.42 g/mol
LogP3.86
Rot. Bonds7

About 1-cyclopentyl-N-ethyl-2-(4-nitrophenyl)sulfanylethanamine

1-cyclopentyl-N-ethyl-2-(4-nitrophenyl)sulfanylethanamine (PubChem CID 104755038) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 1-cyclopentyl-N-ethyl-2-(4-nitrophenyl)sulfanylethanamine.

Molecular Properties

Compound Name1-cyclopentyl-N-ethyl-2-(4-nitrophenyl)sulfanylethanamine
PubChem CID104755038
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name1-cyclopentyl-N-ethyl-2-(4-nitrophenyl)sulfanylethanamine
SMILESCCNC(CSc1ccc([N+](=O)[O-])cc1)C1CCCC1
InChIInChI=1S/C15H22N2O2S/c1-2-16-15(12-5-3-4-6-12)11-20-14-9-7-13(8-10-14)17(18)19/h7-10,12,15-16H,2-6,11H2,1H3
InChIKeyMYIXEXKADNMRDL-UHFFFAOYSA-N
XLogP3.86
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.86
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

1-cyclohexyl-N-methyl-2-(4-nitrophenyl)sulfanylethanamine
CID 104755032
1-cyclopentyl-N-ethyl-2-(4-nitrophenyl)sulfinylethanamine
CID 104754647
N-ethyl-3,3-dimethyl-1-(4-nitrophenyl)sulfanylbutan-2-amine
CID 64611370
N-[1-cyclopentyl-2-(4-methylphenyl)sulfanylethyl]propan-1-amine
CID 66066013
N-ethyl-1-(4-ethylcyclohexyl)-2-(4-fluorophenyl)sulfanylethanamine
CID 66066304
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132145
N-ethyl-2-(2-nitrophenyl)sulfanyl-1-(oxolan-3-yl)ethanamine
CID 104755044
N-ethyl-1-(3-ethylcyclohexyl)-2-(4-fluorophenyl)sulfanylethanamine
CID 66066110
1-cyclohexyl-N-ethyl-2-pyrimidin-4-ylsulfanylethanamine
CID 113449525
1-cyclopentyl-N-methyl-2-(4-propan-2-ylphenyl)sulfanylethanamine
CID 104755248
2-(4-nitrophenyl)sulfanylethane-1,1-diol
CID 71154077
1-(cyclopropylmethylsulfanyl)-4-nitrobenzene
CID 68698105

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-N-ethyl-2-(4-nitrophenyl)sulfanylethanamine?
The IUPAC name of 1-cyclopentyl-N-ethyl-2-(4-nitrophenyl)sulfanylethanamine (CID 104755038) is 1-cyclopentyl-N-ethyl-2-(4-nitrophenyl)sulfanylethanamine.
What is the SMILES notation for 1-cyclopentyl-N-ethyl-2-(4-nitrophenyl)sulfanylethanamine?
The canonical SMILES for 1-cyclopentyl-N-ethyl-2-(4-nitrophenyl)sulfanylethanamine is CCNC(CSc1ccc([N+](=O)[O-])cc1)C1CCCC1.
What is the InChIKey of 1-cyclopentyl-N-ethyl-2-(4-nitrophenyl)sulfanylethanamine?
The InChIKey is MYIXEXKADNMRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-2-16-15(12-5-3-4-6-12)11-20-14-9-7-13(8-10-14)17(18)19/h7-10,12,15-16H,2-6,11H2,1H3.
What are the key properties of 1-cyclopentyl-N-ethyl-2-(4-nitrophenyl)sulfanylethanamine?
1-cyclopentyl-N-ethyl-2-(4-nitrophenyl)sulfanylethanamine has a molecular weight of 294.42 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-N-ethyl-2-(4-nitrophenyl)sulfanylethanamine is sourced from PubChem (CID 104755038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).