2-[2-(4-nitrophenyl)sulfanylethyl]-N-propylcyclopentan-1-amine

C16H24N2O2S — CID 79576656

IUPAC2-[2-(4-nitrophenyl)sulfanylethyl]-N-propylcyclopentan-1-amine
SMILESCCCNC1CCCC1CCSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H24N2O2S/c1-2-11-17-16-5-3-4-13(16)10-12-21-15-8-6-14(7-9-15)18(19)20/h6-9,13,16-17H,2-5,10-12H2,1H3
InChIKeyXSOSTMSCCKFRCU-UHFFFAOYSA-N
MW308.45 g/mol
LogP4.25
Rot. Bonds8

About 2-[2-(4-nitrophenyl)sulfanylethyl]-N-propylcyclopentan-1-amine

2-[2-(4-nitrophenyl)sulfanylethyl]-N-propylcyclopentan-1-amine (PubChem CID 79576656) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 2-[2-(4-nitrophenyl)sulfanylethyl]-N-propylcyclopentan-1-amine.

Molecular Properties

Compound Name2-[2-(4-nitrophenyl)sulfanylethyl]-N-propylcyclopentan-1-amine
PubChem CID79576656
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name2-[2-(4-nitrophenyl)sulfanylethyl]-N-propylcyclopentan-1-amine
SMILESCCCNC1CCCC1CCSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H24N2O2S/c1-2-11-17-16-5-3-4-13(16)10-12-21-15-8-6-14(7-9-15)18(19)20/h6-9,13,16-17H,2-5,10-12H2,1H3
InChIKeyXSOSTMSCCKFRCU-UHFFFAOYSA-N
XLogP4.25
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 54.25
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

2-[2-(4-propan-2-ylphenyl)sulfanylethyl]-N-propylcyclopentan-1-amine
CID 79577348
2-[2-(3-chlorophenyl)sulfanylethyl]-N-propylcyclopentan-1-amine
CID 79577668
2-[2-(2-nitrophenyl)ethyl]-N-propylcyclopentan-1-amine
CID 63061787
N-ethyl-2-[2-(4-fluorophenyl)sulfanylethyl]cyclopentan-1-amine
CID 79576525
1-butylsulfanyl-4-nitrobenzene
CID 12617397
N-propyl-2-(2-thiophen-2-ylsulfanylethyl)cyclopentan-1-amine
CID 79573057
2-[(2-bromo-4-nitrophenyl)methyl]-N-propylcyclohexan-1-amine
CID 63399835
N-ethyl-2-(2-naphthalen-2-ylsulfanylethyl)cyclopentan-1-amine
CID 79577184
1-hexylsulfanyl-4-nitrobenzene
CID 13010697
1-dodecylsulfanyl-4-nitrobenzene
CID 13010698
N-propyl-2-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]cyclopentan-1-amine
CID 79576785
3-[2-(4-nitrophenyl)sulfanylethyl]azetidine
CID 107391956

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-nitrophenyl)sulfanylethyl]-N-propylcyclopentan-1-amine?
The IUPAC name of 2-[2-(4-nitrophenyl)sulfanylethyl]-N-propylcyclopentan-1-amine (CID 79576656) is 2-[2-(4-nitrophenyl)sulfanylethyl]-N-propylcyclopentan-1-amine.
What is the SMILES notation for 2-[2-(4-nitrophenyl)sulfanylethyl]-N-propylcyclopentan-1-amine?
The canonical SMILES for 2-[2-(4-nitrophenyl)sulfanylethyl]-N-propylcyclopentan-1-amine is CCCNC1CCCC1CCSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[2-(4-nitrophenyl)sulfanylethyl]-N-propylcyclopentan-1-amine?
The InChIKey is XSOSTMSCCKFRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-2-11-17-16-5-3-4-13(16)10-12-21-15-8-6-14(7-9-15)18(19)20/h6-9,13,16-17H,2-5,10-12H2,1H3.
What are the key properties of 2-[2-(4-nitrophenyl)sulfanylethyl]-N-propylcyclopentan-1-amine?
2-[2-(4-nitrophenyl)sulfanylethyl]-N-propylcyclopentan-1-amine has a molecular weight of 308.45 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-nitrophenyl)sulfanylethyl]-N-propylcyclopentan-1-amine is sourced from PubChem (CID 79576656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).