N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclopent-3-en-1-amine

C15H21NO2S — CID 115696344

IUPACN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclopent-3-en-1-amine
SMILESCOc1cc(CNC2CC=CC2)c(SC)cc1OC
InChIInChI=1S/C15H21NO2S/c1-17-13-8-11(10-16-12-6-4-5-7-12)15(19-3)9-14(13)18-2/h4-5,8-9,12,16H,6-7,10H2,1-3H3
InChIKeyFHSBAEHIWNYKAF-UHFFFAOYSA-N
MW279.41 g/mol
LogP3.23
Rot. Bonds6

About N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclopent-3-en-1-amine

N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclopent-3-en-1-amine (PubChem CID 115696344) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclopent-3-en-1-amine.

Molecular Properties

Compound NameN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclopent-3-en-1-amine
PubChem CID115696344
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC NameN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclopent-3-en-1-amine
SMILESCOc1cc(CNC2CC=CC2)c(SC)cc1OC
InChIInChI=1S/C15H21NO2S/c1-17-13-8-11(10-16-12-6-4-5-7-12)15(19-3)9-14(13)18-2/h4-5,8-9,12,16H,6-7,10H2,1-3H3
InChIKeyFHSBAEHIWNYKAF-UHFFFAOYSA-N
XLogP3.23
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclohex-3-en-1-amine
CID 64988814
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclobutanamine
CID 64988551
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]oxolan-3-amine
CID 80716888
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-methylpyrrolidin-3-amine
CID 64988249
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 64988157
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]thian-3-amine
CID 115676162
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2,2-dimethylcyclopentan-1-amine
CID 79832215
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115646551
N-cyclopropyl-2-[(4,5-dimethoxy-2-methylsulfanylphenyl)methylamino]acetamide
CID 64988148
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]piperidin-1-amine
CID 83007460
1-cyclopropyl-2-[(4,5-dimethoxy-2-methylsulfanylphenyl)methylamino]ethanol
CID 64988404
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-ethylcyclobutan-1-amine
CID 115673856

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclopent-3-en-1-amine?
The IUPAC name of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclopent-3-en-1-amine (CID 115696344) is N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclopent-3-en-1-amine.
What is the SMILES notation for N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclopent-3-en-1-amine?
The canonical SMILES for N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclopent-3-en-1-amine is COc1cc(CNC2CC=CC2)c(SC)cc1OC.
What is the InChIKey of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclopent-3-en-1-amine?
The InChIKey is FHSBAEHIWNYKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-17-13-8-11(10-16-12-6-4-5-7-12)15(19-3)9-14(13)18-2/h4-5,8-9,12,16H,6-7,10H2,1-3H3.
What are the key properties of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclopent-3-en-1-amine?
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclopent-3-en-1-amine has a molecular weight of 279.41 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclopent-3-en-1-amine is sourced from PubChem (CID 115696344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).