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

C16H23NO2S — CID 64988814

IUPACN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclohex-3-en-1-amine
SMILESCOc1cc(CNC2CC=CCC2)c(SC)cc1OC
InChIInChI=1S/C16H23NO2S/c1-18-14-9-12(16(20-3)10-15(14)19-2)11-17-13-7-5-4-6-8-13/h4-5,9-10,13,17H,6-8,11H2,1-3H3
InChIKeyJEMXRRGVLQPEEQ-UHFFFAOYSA-N
MW293.43 g/mol
LogP3.62
Rot. Bonds6

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

N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclohex-3-en-1-amine (PubChem CID 64988814) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclohex-3-en-1-amine.

Molecular Properties

Compound NameN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclohex-3-en-1-amine
PubChem CID64988814
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC NameN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclohex-3-en-1-amine
SMILESCOc1cc(CNC2CC=CCC2)c(SC)cc1OC
InChIInChI=1S/C16H23NO2S/c1-18-14-9-12(16(20-3)10-15(14)19-2)11-17-13-7-5-4-6-8-13/h4-5,9-10,13,17H,6-8,11H2,1-3H3
InChIKeyJEMXRRGVLQPEEQ-UHFFFAOYSA-N
XLogP3.62
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.62
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]cyclopent-3-en-1-amine
CID 115696344
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclobutanamine
CID 64988551
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]thian-3-amine
CID 115676162
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]-2,2-dimethylcyclopentan-1-amine
CID 79832215
1-cyclopropyl-2-[(4,5-dimethoxy-2-methylsulfanylphenyl)methylamino]ethanol
CID 64988404
N-cyclopropyl-2-[(4,5-dimethoxy-2-methylsulfanylphenyl)methylamino]acetamide
CID 64988148
N-[(2,4,5-trimethoxyphenyl)methyl]cycloheptanamine
CID 787242
N-[(3-methoxy-4-methylsulfanylphenyl)methyl]cyclopropanamine
CID 115597475
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115646551

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclohex-3-en-1-amine?
The IUPAC name of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclohex-3-en-1-amine (CID 64988814) is N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclohex-3-en-1-amine.
What is the SMILES notation for N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclohex-3-en-1-amine?
The canonical SMILES for N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclohex-3-en-1-amine is COc1cc(CNC2CC=CCC2)c(SC)cc1OC.
What is the InChIKey of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclohex-3-en-1-amine?
The InChIKey is JEMXRRGVLQPEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-18-14-9-12(16(20-3)10-15(14)19-2)11-17-13-7-5-4-6-8-13/h4-5,9-10,13,17H,6-8,11H2,1-3H3.
What are the key properties of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclohex-3-en-1-amine?
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclohex-3-en-1-amine has a molecular weight of 293.43 g/mol, XLogP of 3.62, 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]cyclohex-3-en-1-amine is sourced from PubChem (CID 64988814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).