2-methylsulfinyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine

C14H22N2OS — CID 115632651

IUPAC2-methylsulfinyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
SMILESCS(=O)CCNCc1ccc(N2CCCC2)cc1
InChIInChI=1S/C14H22N2OS/c1-18(17)11-8-15-12-13-4-6-14(7-5-13)16-9-2-3-10-16/h4-7,15H,2-3,8-12H2,1H3
InChIKeyXAWQJFPJNMTTKY-UHFFFAOYSA-N
MW266.41 g/mol
LogP1.75
Rot. Bonds6

About 2-methylsulfinyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine

2-methylsulfinyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine (PubChem CID 115632651) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 2-methylsulfinyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-methylsulfinyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
PubChem CID115632651
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name2-methylsulfinyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
SMILESCS(=O)CCNCc1ccc(N2CCCC2)cc1
InChIInChI=1S/C14H22N2OS/c1-18(17)11-8-15-12-13-4-6-14(7-5-13)16-9-2-3-10-16/h4-7,15H,2-3,8-12H2,1H3
InChIKeyXAWQJFPJNMTTKY-UHFFFAOYSA-N
XLogP1.75
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-pyrrolidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 43767984
4-methylsulfinyl-N-[(4-piperidin-1-ylphenyl)methyl]butan-2-amine
CID 115688240
N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 22081058
3,3-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]butan-1-amine
CID 115594019
N-[(4-piperidin-1-ylphenyl)methyl]butan-1-amine
CID 29042784
2-methylsulfanyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 63001311
4-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]pentan-1-amine
CID 54913869
N,N-dimethyl-2-[(4-pyrrolidin-1-ylphenyl)methylamino]ethanesulfonamide
CID 106335032
N-[(4-tert-butylphenyl)methyl]-2-methylsulfinylethanamine
CID 115632527
3,3,3-trifluoro-N-[(4-pyrrolidin-1-ylphenyl)methyl]propan-1-amine
CID 63226462
4-[(4-pyrrolidin-1-ylphenyl)methylamino]butanamide
CID 60864122
2-phenyl-N-[(4-piperidin-1-ylphenyl)methyl]ethanamine
CID 55378279

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfinyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine?
The IUPAC name of 2-methylsulfinyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine (CID 115632651) is 2-methylsulfinyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine.
What is the SMILES notation for 2-methylsulfinyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine?
The canonical SMILES for 2-methylsulfinyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine is CS(=O)CCNCc1ccc(N2CCCC2)cc1.
What is the InChIKey of 2-methylsulfinyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine?
The InChIKey is XAWQJFPJNMTTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-18(17)11-8-15-12-13-4-6-14(7-5-13)16-9-2-3-10-16/h4-7,15H,2-3,8-12H2,1H3.
What are the key properties of 2-methylsulfinyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine?
2-methylsulfinyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine has a molecular weight of 266.41 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfinyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine is sourced from PubChem (CID 115632651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).