N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2-pyrrolidin-1-ylethanamine

C16H26N2O2S — CID 64988879

IUPACN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2-pyrrolidin-1-ylethanamine
SMILESCOc1cc(CNCCN2CCCC2)c(SC)cc1OC
InChIInChI=1S/C16H26N2O2S/c1-19-14-10-13(16(21-3)11-15(14)20-2)12-17-6-9-18-7-4-5-8-18/h10-11,17H,4-9,12H2,1-3H3
InChIKeyCGVUYRPBBGSONF-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.61
Rot. Bonds8

About N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2-pyrrolidin-1-ylethanamine

N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2-pyrrolidin-1-ylethanamine (PubChem CID 64988879) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2-pyrrolidin-1-ylethanamine.

Molecular Properties

Compound NameN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2-pyrrolidin-1-ylethanamine
PubChem CID64988879
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC NameN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2-pyrrolidin-1-ylethanamine
SMILESCOc1cc(CNCCN2CCCC2)c(SC)cc1OC
InChIInChI=1S/C16H26N2O2S/c1-19-14-10-13(16(21-3)11-15(14)20-2)12-17-6-9-18-7-4-5-8-18/h10-11,17H,4-9,12H2,1-3H3
InChIKeyCGVUYRPBBGSONF-UHFFFAOYSA-N
XLogP2.61
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]piperidin-1-amine
CID 83007460
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pentan-1-amine
CID 64989480
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pent-4-yn-1-amine
CID 103701687
2-(4-methylpiperidin-1-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine
CID 119126719
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 64988748
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-3-ethoxypropan-1-amine
CID 64989395
5-[(4,5-dimethoxy-2-methylsulfanylphenyl)methylamino]pentan-2-ol
CID 107267848
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine
CID 119137986
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-ethylcyclobutan-1-amine
CID 115673856
1-(4,5-dimethoxy-2-methylsulfanylphenyl)-N-[(1-propan-2-ylcyclopropyl)methyl]methanamine
CID 103743388
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115646551
N-[(2-fluoro-4-methoxyphenyl)methyl]-2-piperidin-1-ylethanamine
CID 102876339

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2-pyrrolidin-1-ylethanamine?
The IUPAC name of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2-pyrrolidin-1-ylethanamine (CID 64988879) is N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2-pyrrolidin-1-ylethanamine.
What is the SMILES notation for N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2-pyrrolidin-1-ylethanamine?
The canonical SMILES for N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2-pyrrolidin-1-ylethanamine is COc1cc(CNCCN2CCCC2)c(SC)cc1OC.
What is the InChIKey of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2-pyrrolidin-1-ylethanamine?
The InChIKey is CGVUYRPBBGSONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-19-14-10-13(16(21-3)11-15(14)20-2)12-17-6-9-18-7-4-5-8-18/h10-11,17H,4-9,12H2,1-3H3.
What are the key properties of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2-pyrrolidin-1-ylethanamine?
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2-pyrrolidin-1-ylethanamine has a molecular weight of 310.46 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2-pyrrolidin-1-ylethanamine is sourced from PubChem (CID 64988879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).