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

C15H24N2O2S — CID 64988249

IUPACN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-methylpyrrolidin-3-amine
SMILESCOc1cc(CNC2CCN(C)C2)c(SC)cc1OC
InChIInChI=1S/C15H24N2O2S/c1-17-6-5-12(10-17)16-9-11-7-13(18-2)14(19-3)8-15(11)20-4/h7-8,12,16H,5-6,9-10H2,1-4H3
InChIKeyXLQCQHQBJKSLQB-UHFFFAOYSA-N
MW296.44 g/mol
LogP2.22
Rot. Bonds6

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

N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-methylpyrrolidin-3-amine (PubChem CID 64988249) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-methylpyrrolidin-3-amine.

Molecular Properties

Compound NameN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-methylpyrrolidin-3-amine
PubChem CID64988249
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC NameN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-methylpyrrolidin-3-amine
SMILESCOc1cc(CNC2CCN(C)C2)c(SC)cc1OC
InChIInChI=1S/C15H24N2O2S/c1-17-6-5-12(10-17)16-9-11-7-13(18-2)14(19-3)8-15(11)20-4/h7-8,12,16H,5-6,9-10H2,1-4H3
InChIKeyXLQCQHQBJKSLQB-UHFFFAOYSA-N
XLogP2.22
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclobutanamine
CID 64988551
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclopent-3-en-1-amine
CID 115696344
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]oxolan-3-amine
CID 80716888
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclohex-3-en-1-amine
CID 64988814
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]thian-3-amine
CID 115676162
N-[(4-methoxynaphthalen-1-yl)methyl]-1-methylpyrrolidin-3-amine
CID 78943425
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2,2-dimethylcyclopentan-1-amine
CID 79832215
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 64988157
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine
CID 119137986
2-methoxy-5-[[(1-methylpyrrolidin-3-yl)amino]methyl]phenol
CID 54950208
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]piperidin-1-amine
CID 83007460
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 64988879

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-methylpyrrolidin-3-amine?
The IUPAC name of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-methylpyrrolidin-3-amine (CID 64988249) is N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-methylpyrrolidin-3-amine.
What is the SMILES notation for N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-methylpyrrolidin-3-amine?
The canonical SMILES for N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-methylpyrrolidin-3-amine is COc1cc(CNC2CCN(C)C2)c(SC)cc1OC.
What is the InChIKey of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-methylpyrrolidin-3-amine?
The InChIKey is XLQCQHQBJKSLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-17-6-5-12(10-17)16-9-11-7-13(18-2)14(19-3)8-15(11)20-4/h7-8,12,16H,5-6,9-10H2,1-4H3.
What are the key properties of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-methylpyrrolidin-3-amine?
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-methylpyrrolidin-3-amine has a molecular weight of 296.44 g/mol, XLogP of 2.22, 6 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]-1-methylpyrrolidin-3-amine is sourced from PubChem (CID 64988249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).