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

C13H18N2O2S — CID 103926173

IUPAC3-methylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine
SMILESCSC1CCC(NCc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H18N2O2S/c1-18-12-7-6-11(8-12)14-9-10-4-2-3-5-13(10)15(16)17/h2-5,11-12,14H,6-9H2,1H3
InChIKeyVDCWFWGLAZUZLN-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.97
Rot. Bonds5

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

3-methylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine (PubChem CID 103926173) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 3-methylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine.

Molecular Properties

Compound Name3-methylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine
PubChem CID103926173
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name3-methylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine
SMILESCSC1CCC(NCc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H18N2O2S/c1-18-12-7-6-11(8-12)14-9-10-4-2-3-5-13(10)15(16)17/h2-5,11-12,14H,6-9H2,1H3
InChIKeyVDCWFWGLAZUZLN-UHFFFAOYSA-N
XLogP2.97
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.97
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-ethylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine
CID 103926221
3-methyl-N-[(2-nitrophenyl)methyl]cyclohexan-1-amine
CID 43317674
N-[(5-bromo-2-nitrophenyl)methyl]-3-methylsulfanylcyclohexan-1-amine
CID 103859113
N-[[2-(methoxymethyl)phenyl]methyl]-3-methylsulfanylcyclopentan-1-amine
CID 114122843
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-[(2,3-difluorophenyl)methyl]-3-methylsulfanylcyclopentan-1-amine
CID 103701474
N-[(2-bromo-3-nitrophenyl)methyl]-3-methylcyclopentan-1-amine
CID 114048779
N-[(2-fluoro-3-nitrophenyl)methyl]-3-methylcyclopentan-1-amine
CID 107349489
N-(3-methylsulfanylcyclohexyl)-2-nitroaniline
CID 113237756
2-bromo-N-(3-methylsulfanylcyclopentyl)-3-nitrobenzamide
CID 106547462
N-[(2-nitrophenyl)methyl]adamantan-2-amine
CID 792005

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine?
The IUPAC name of 3-methylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine (CID 103926173) is 3-methylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine.
What is the SMILES notation for 3-methylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine?
The canonical SMILES for 3-methylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine is CSC1CCC(NCc2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of 3-methylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine?
The InChIKey is VDCWFWGLAZUZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-18-12-7-6-11(8-12)14-9-10-4-2-3-5-13(10)15(16)17/h2-5,11-12,14H,6-9H2,1H3.
What are the key properties of 3-methylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine?
3-methylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine has a molecular weight of 266.37 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine is sourced from PubChem (CID 103926173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).