2-(cyclopentylsulfanylmethyl)-N-ethyl-6-nitroaniline

C14H20N2O2S — CID 107352739

IUPAC2-(cyclopentylsulfanylmethyl)-N-ethyl-6-nitroaniline
SMILESCCNc1c(CSC2CCCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O2S/c1-2-15-14-11(6-5-9-13(14)16(17)18)10-19-12-7-3-4-8-12/h5-6,9,12,15H,2-4,7-8,10H2,1H3
InChIKeyCAGWGQUCGNIZPA-UHFFFAOYSA-N
MW280.39 g/mol
LogP4.20
Rot. Bonds6

About 2-(cyclopentylsulfanylmethyl)-N-ethyl-6-nitroaniline

2-(cyclopentylsulfanylmethyl)-N-ethyl-6-nitroaniline (PubChem CID 107352739) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 2-(cyclopentylsulfanylmethyl)-N-ethyl-6-nitroaniline.

Molecular Properties

Compound Name2-(cyclopentylsulfanylmethyl)-N-ethyl-6-nitroaniline
PubChem CID107352739
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name2-(cyclopentylsulfanylmethyl)-N-ethyl-6-nitroaniline
SMILESCCNc1c(CSC2CCCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O2S/c1-2-15-14-11(6-5-9-13(14)16(17)18)10-19-12-7-3-4-8-12/h5-6,9,12,15H,2-4,7-8,10H2,1H3
InChIKeyCAGWGQUCGNIZPA-UHFFFAOYSA-N
XLogP4.20
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 54.20
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-ethyl-2-[(4-methylcyclohexyl)oxymethyl]-6-nitroaniline
CID 107352216
N-ethyl-2-(3-methoxypropylsulfanylmethyl)-6-nitroaniline
CID 107352761
N-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-6-nitroaniline
CID 107352802
N-ethyl-2-[(3-methylpyrrolidin-1-yl)methyl]-6-nitroaniline
CID 107350938
1-[[2-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol
CID 107351251
2-[[cyclopentyl(methyl)amino]methyl]-6-nitro-N-propylaniline
CID 107350798
2-[[2,2-dimethylpropyl(methyl)amino]methyl]-N-ethyl-6-nitroaniline
CID 107351125
N-ethyl-2-nitro-6-[(1-oxo-1,4-thiazinan-4-yl)methyl]aniline
CID 107351012
2-[(2,4-dimethylpyrrolidin-1-yl)methyl]-N-ethyl-6-nitroaniline
CID 107351601
N-ethyl-2-[(N-methylanilino)methyl]-6-nitroaniline
CID 107350686
N-ethyl-2-(2-methoxyethoxymethyl)-6-nitroaniline
CID 107352178
2-[cyanomethyl-[[2-(ethylamino)-3-nitrophenyl]methyl]amino]acetonitrile
CID 107350737

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylsulfanylmethyl)-N-ethyl-6-nitroaniline?
The IUPAC name of 2-(cyclopentylsulfanylmethyl)-N-ethyl-6-nitroaniline (CID 107352739) is 2-(cyclopentylsulfanylmethyl)-N-ethyl-6-nitroaniline.
What is the SMILES notation for 2-(cyclopentylsulfanylmethyl)-N-ethyl-6-nitroaniline?
The canonical SMILES for 2-(cyclopentylsulfanylmethyl)-N-ethyl-6-nitroaniline is CCNc1c(CSC2CCCC2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(cyclopentylsulfanylmethyl)-N-ethyl-6-nitroaniline?
The InChIKey is CAGWGQUCGNIZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-2-15-14-11(6-5-9-13(14)16(17)18)10-19-12-7-3-4-8-12/h5-6,9,12,15H,2-4,7-8,10H2,1H3.
What are the key properties of 2-(cyclopentylsulfanylmethyl)-N-ethyl-6-nitroaniline?
2-(cyclopentylsulfanylmethyl)-N-ethyl-6-nitroaniline has a molecular weight of 280.39 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylsulfanylmethyl)-N-ethyl-6-nitroaniline is sourced from PubChem (CID 107352739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).