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

C14H20N2O2S — CID 103926221

IUPAC3-ethylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine
SMILESCCSC1CCC(NCc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C14H20N2O2S/c1-2-19-13-8-7-12(9-13)15-10-11-5-3-4-6-14(11)16(17)18/h3-6,12-13,15H,2,7-10H2,1H3
InChIKeyNGIOTFIUTPJHIX-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.36
Rot. Bonds6

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

3-ethylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine (PubChem CID 103926221) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 3-ethylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine.

Molecular Properties

Compound Name3-ethylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine
PubChem CID103926221
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name3-ethylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine
SMILESCCSC1CCC(NCc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C14H20N2O2S/c1-2-19-13-8-7-12(9-13)15-10-11-5-3-4-6-14(11)16(17)18/h3-6,12-13,15H,2,7-10H2,1H3
InChIKeyNGIOTFIUTPJHIX-UHFFFAOYSA-N
XLogP3.36
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 ≤ 53.36
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

3-methylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine
CID 103926173
N-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine
CID 103702417
3-methyl-N-[(2-nitrophenyl)methyl]cyclohexan-1-amine
CID 43317674
N-[(2-nitrophenyl)methyl]-2-propylcyclopropan-1-amine
CID 103711632
8-tert-butyl-N-[(2-nitrophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-amine
CID 58964801
N-[(2-nitrophenyl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine
CID 43747379
N-(3-ethylsulfanylcyclopentyl)-5-fluoro-2-nitroaniline
CID 107302339
N-[(2-fluoro-3-nitrophenyl)methyl]-3-methylcyclopentan-1-amine
CID 107349489
N-[(2-bromo-3-nitrophenyl)methyl]-3-methylcyclopentan-1-amine
CID 114048779
3-ethylsulfanyl-N-(furan-2-ylmethyl)cyclopentan-1-amine
CID 115656792
4-chloro-N-(3-ethylsulfanylcyclopentyl)-3-nitrobenzamide
CID 103714414
N-(3-ethylsulfanylcyclopentyl)-4-methyl-3-nitropyridin-2-amine
CID 103704813

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine?
The IUPAC name of 3-ethylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine (CID 103926221) is 3-ethylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine.
What is the SMILES notation for 3-ethylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine?
The canonical SMILES for 3-ethylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine is CCSC1CCC(NCc2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of 3-ethylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine?
The InChIKey is NGIOTFIUTPJHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-2-19-13-8-7-12(9-13)15-10-11-5-3-4-6-14(11)16(17)18/h3-6,12-13,15H,2,7-10H2,1H3.
What are the key properties of 3-ethylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine?
3-ethylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine has a molecular weight of 280.39 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine is sourced from PubChem (CID 103926221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).