5-methylsulfanyl-2-(3-propan-2-ylpyrrolidin-1-yl)pentan-1-amine

C13H28N2S — CID 103089049

IUPAC5-methylsulfanyl-2-(3-propan-2-ylpyrrolidin-1-yl)pentan-1-amine
SMILESCSCCCC(CN)N1CCC(C(C)C)C1
InChIInChI=1S/C13H28N2S/c1-11(2)12-6-7-15(10-12)13(9-14)5-4-8-16-3/h11-13H,4-10,14H2,1-3H3
InChIKeyVENNXNDNSRZWRB-UHFFFAOYSA-N
MW244.45 g/mol
LogP2.43
Rot. Bonds7

About 5-methylsulfanyl-2-(3-propan-2-ylpyrrolidin-1-yl)pentan-1-amine

5-methylsulfanyl-2-(3-propan-2-ylpyrrolidin-1-yl)pentan-1-amine (PubChem CID 103089049) has the molecular formula C13H28N2S and a molecular weight of 244.45 g/mol. Its IUPAC name is 5-methylsulfanyl-2-(3-propan-2-ylpyrrolidin-1-yl)pentan-1-amine.

Molecular Properties

Compound Name5-methylsulfanyl-2-(3-propan-2-ylpyrrolidin-1-yl)pentan-1-amine
PubChem CID103089049
Molecular FormulaC13H28N2S
Molecular Weight244.45 g/mol
Exact Mass244.20
IUPAC Name5-methylsulfanyl-2-(3-propan-2-ylpyrrolidin-1-yl)pentan-1-amine
SMILESCSCCCC(CN)N1CCC(C(C)C)C1
InChIInChI=1S/C13H28N2S/c1-11(2)12-6-7-15(10-12)13(9-14)5-4-8-16-3/h11-13H,4-10,14H2,1-3H3
InChIKeyVENNXNDNSRZWRB-UHFFFAOYSA-N
XLogP2.43
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.45
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S,4R)-1-tert-butyl-4-fluoro-2-[(1S)-1-methylsulfanylethyl]pyrrolidin-3-yl]methanamine
CID 169667082
(2R)-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-2-amine
CID 112737310
N-methyl-1-(1-methyl-4-methylsulfanylpyrrolidin-2-yl)methanamine
CID 20655873
N,N-dimethyl-1-(4-methylsulfanylpyrrolidin-2-yl)methanamine
CID 20655878
N,N-dimethyl-4-(methylsulfanylmethyl)pyrrolidin-3-amine
CID 53910332
2-(Methylsulfanylmethyl)-1,3-di(propan-2-yl)pyrrolidine
CID 58778428
3-(Methylsulfanylmethyl)-1,4-di(propan-2-yl)pyrrolidine
CID 58778431
(3-Pentyl-1,3-thiazolidin-4-yl)methanamine
CID 68605554
N'-[1-(thiolan-3-yl)ethyl]ethane-1,2-diamine
CID 70458048
N'-(cyclopentylmethyl)-N-(2-methylsulfanylethyl)-N'-propan-2-ylethane-1,2-diamine
CID 118585203
N'-butan-2-yl-N'-(cyclopentylmethyl)-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 118585260
N-methyl-1-[(3R,5S)-5-(methylsulfanylmethyl)pyrrolidin-3-yl]methanamine
CID 156354000

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-2-(3-propan-2-ylpyrrolidin-1-yl)pentan-1-amine?
The IUPAC name of 5-methylsulfanyl-2-(3-propan-2-ylpyrrolidin-1-yl)pentan-1-amine (CID 103089049) is 5-methylsulfanyl-2-(3-propan-2-ylpyrrolidin-1-yl)pentan-1-amine.
What is the SMILES notation for 5-methylsulfanyl-2-(3-propan-2-ylpyrrolidin-1-yl)pentan-1-amine?
The canonical SMILES for 5-methylsulfanyl-2-(3-propan-2-ylpyrrolidin-1-yl)pentan-1-amine is CSCCCC(CN)N1CCC(C(C)C)C1.
What is the InChIKey of 5-methylsulfanyl-2-(3-propan-2-ylpyrrolidin-1-yl)pentan-1-amine?
The InChIKey is VENNXNDNSRZWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2S/c1-11(2)12-6-7-15(10-12)13(9-14)5-4-8-16-3/h11-13H,4-10,14H2,1-3H3.
What are the key properties of 5-methylsulfanyl-2-(3-propan-2-ylpyrrolidin-1-yl)pentan-1-amine?
5-methylsulfanyl-2-(3-propan-2-ylpyrrolidin-1-yl)pentan-1-amine has a molecular weight of 244.45 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-2-(3-propan-2-ylpyrrolidin-1-yl)pentan-1-amine is sourced from PubChem (CID 103089049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).