4-(cyclopentylmethylsulfanylmethyl)-N-ethyl-2-nitroaniline

C15H22N2O2S — CID 63486419

IUPAC4-(cyclopentylmethylsulfanylmethyl)-N-ethyl-2-nitroaniline
SMILESCCNc1ccc(CSCC2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O2S/c1-2-16-14-8-7-13(9-15(14)17(18)19)11-20-10-12-5-3-4-6-12/h7-9,12,16H,2-6,10-11H2,1H3
InChIKeyGPVOPYYPSDFLIO-UHFFFAOYSA-N
MW294.42 g/mol
LogP4.45
Rot. Bonds7

About 4-(cyclopentylmethylsulfanylmethyl)-N-ethyl-2-nitroaniline

4-(cyclopentylmethylsulfanylmethyl)-N-ethyl-2-nitroaniline (PubChem CID 63486419) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 4-(cyclopentylmethylsulfanylmethyl)-N-ethyl-2-nitroaniline.

Molecular Properties

Compound Name4-(cyclopentylmethylsulfanylmethyl)-N-ethyl-2-nitroaniline
PubChem CID63486419
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name4-(cyclopentylmethylsulfanylmethyl)-N-ethyl-2-nitroaniline
SMILESCCNc1ccc(CSCC2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O2S/c1-2-16-14-8-7-13(9-15(14)17(18)19)11-20-10-12-5-3-4-6-12/h7-9,12,16H,2-6,10-11H2,1H3
InChIKeyGPVOPYYPSDFLIO-UHFFFAOYSA-N
XLogP4.45
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 ≤ 54.45
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-nitro-5-(oxolan-2-ylmethylsulfanylmethyl)aniline
CID 106495759
4-(azocan-1-ylmethyl)-N-ethyl-2-nitroaniline
CID 62183054
N-ethyl-4-[(1-methylpyrazol-4-yl)sulfanylmethyl]-2-nitroaniline
CID 62189155
[1-[[4-(ethylamino)-3-nitrophenyl]methyl]piperidin-2-yl]methanol
CID 62208428
[2-nitro-4-(oxolan-2-ylmethylsulfanylmethyl)phenyl]hydrazine
CID 106495807
1-[[4-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol
CID 62941360
N-ethyl-4-[(3-methylpyrrolidin-1-yl)methyl]-2-nitroaniline
CID 55046125
N-ethyl-4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-nitroaniline
CID 83219748
N-ethyl-2-nitro-4-(pyrazin-2-ylsulfanylmethyl)aniline
CID 63487108
N-ethyl-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-nitroaniline
CID 62188384
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-ethyl-2-nitroaniline
CID 63485897
2-[[4-(ethylamino)-3-nitrophenyl]methylsulfanyl]-1H-pyrimidin-6-one
CID 62190004

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylmethylsulfanylmethyl)-N-ethyl-2-nitroaniline?
The IUPAC name of 4-(cyclopentylmethylsulfanylmethyl)-N-ethyl-2-nitroaniline (CID 63486419) is 4-(cyclopentylmethylsulfanylmethyl)-N-ethyl-2-nitroaniline.
What is the SMILES notation for 4-(cyclopentylmethylsulfanylmethyl)-N-ethyl-2-nitroaniline?
The canonical SMILES for 4-(cyclopentylmethylsulfanylmethyl)-N-ethyl-2-nitroaniline is CCNc1ccc(CSCC2CCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(cyclopentylmethylsulfanylmethyl)-N-ethyl-2-nitroaniline?
The InChIKey is GPVOPYYPSDFLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-2-16-14-8-7-13(9-15(14)17(18)19)11-20-10-12-5-3-4-6-12/h7-9,12,16H,2-6,10-11H2,1H3.
What are the key properties of 4-(cyclopentylmethylsulfanylmethyl)-N-ethyl-2-nitroaniline?
4-(cyclopentylmethylsulfanylmethyl)-N-ethyl-2-nitroaniline has a molecular weight of 294.42 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylmethylsulfanylmethyl)-N-ethyl-2-nitroaniline is sourced from PubChem (CID 63486419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).