N-methyl-N-(4-pentan-2-ylphenyl)sulfanyl-2-pyrrolidin-1-ylethanamine

C18H30N2S — CID 143457133

IUPACN-methyl-N-(4-pentan-2-ylphenyl)sulfanyl-2-pyrrolidin-1-ylethanamine
SMILESCCCC(C)c1ccc(SN(C)CCN2CCCC2)cc1
InChIInChI=1S/C18H30N2S/c1-4-7-16(2)17-8-10-18(11-9-17)21-19(3)14-15-20-12-5-6-13-20/h8-11,16H,4-7,12-15H2,1-3H3
InChIKeyUEOIGVIWDOVDER-UHFFFAOYSA-N
MW306.52 g/mol
LogP4.62
Rot. Bonds8

About N-methyl-N-(4-pentan-2-ylphenyl)sulfanyl-2-pyrrolidin-1-ylethanamine

N-methyl-N-(4-pentan-2-ylphenyl)sulfanyl-2-pyrrolidin-1-ylethanamine (PubChem CID 143457133) has the molecular formula C18H30N2S and a molecular weight of 306.52 g/mol. Its IUPAC name is N-methyl-N-(4-pentan-2-ylphenyl)sulfanyl-2-pyrrolidin-1-ylethanamine.

Molecular Properties

Compound NameN-methyl-N-(4-pentan-2-ylphenyl)sulfanyl-2-pyrrolidin-1-ylethanamine
PubChem CID143457133
Molecular FormulaC18H30N2S
Molecular Weight306.52 g/mol
Exact Mass306.21
IUPAC NameN-methyl-N-(4-pentan-2-ylphenyl)sulfanyl-2-pyrrolidin-1-ylethanamine
SMILESCCCC(C)c1ccc(SN(C)CCN2CCCC2)cc1
InChIInChI=1S/C18H30N2S/c1-4-7-16(2)17-8-10-18(11-9-17)21-19(3)14-15-20-12-5-6-13-20/h8-11,16H,4-7,12-15H2,1-3H3
InChIKeyUEOIGVIWDOVDER-UHFFFAOYSA-N
XLogP4.62
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.52
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(4-pentan-2-ylphenyl)sulfanyl-2-pyrrolidin-1-ylethanamine?
The IUPAC name of N-methyl-N-(4-pentan-2-ylphenyl)sulfanyl-2-pyrrolidin-1-ylethanamine (CID 143457133) is N-methyl-N-(4-pentan-2-ylphenyl)sulfanyl-2-pyrrolidin-1-ylethanamine.
What is the SMILES notation for N-methyl-N-(4-pentan-2-ylphenyl)sulfanyl-2-pyrrolidin-1-ylethanamine?
The canonical SMILES for N-methyl-N-(4-pentan-2-ylphenyl)sulfanyl-2-pyrrolidin-1-ylethanamine is CCCC(C)c1ccc(SN(C)CCN2CCCC2)cc1.
What is the InChIKey of N-methyl-N-(4-pentan-2-ylphenyl)sulfanyl-2-pyrrolidin-1-ylethanamine?
The InChIKey is UEOIGVIWDOVDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2S/c1-4-7-16(2)17-8-10-18(11-9-17)21-19(3)14-15-20-12-5-6-13-20/h8-11,16H,4-7,12-15H2,1-3H3.
What are the key properties of N-methyl-N-(4-pentan-2-ylphenyl)sulfanyl-2-pyrrolidin-1-ylethanamine?
N-methyl-N-(4-pentan-2-ylphenyl)sulfanyl-2-pyrrolidin-1-ylethanamine has a molecular weight of 306.52 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(4-pentan-2-ylphenyl)sulfanyl-2-pyrrolidin-1-ylethanamine is sourced from PubChem (CID 143457133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).