N-(2-phenylsulfanylethyl)-3-pyrrolidin-1-ylpropan-1-amine

C15H24N2S — CID 54961115

IUPACN-(2-phenylsulfanylethyl)-3-pyrrolidin-1-ylpropan-1-amine
SMILESc1ccc(SCCNCCCN2CCCC2)cc1
InChIInChI=1S/C15H24N2S/c1-2-7-15(8-3-1)18-14-10-16-9-6-13-17-11-4-5-12-17/h1-3,7-8,16H,4-6,9-14H2
InChIKeyGNBVDPJADGZQOV-UHFFFAOYSA-N
MW264.44 g/mol
LogP2.85
Rot. Bonds8

About N-(2-phenylsulfanylethyl)-3-pyrrolidin-1-ylpropan-1-amine

N-(2-phenylsulfanylethyl)-3-pyrrolidin-1-ylpropan-1-amine (PubChem CID 54961115) has the molecular formula C15H24N2S and a molecular weight of 264.44 g/mol. Its IUPAC name is N-(2-phenylsulfanylethyl)-3-pyrrolidin-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-(2-phenylsulfanylethyl)-3-pyrrolidin-1-ylpropan-1-amine
PubChem CID54961115
Molecular FormulaC15H24N2S
Molecular Weight264.44 g/mol
Exact Mass264.17
IUPAC NameN-(2-phenylsulfanylethyl)-3-pyrrolidin-1-ylpropan-1-amine
SMILESc1ccc(SCCNCCCN2CCCC2)cc1
InChIInChI=1S/C15H24N2S/c1-2-7-15(8-3-1)18-14-10-16-9-6-13-17-11-4-5-12-17/h1-3,7-8,16H,4-6,9-14H2
InChIKeyGNBVDPJADGZQOV-UHFFFAOYSA-N
XLogP2.85
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.44
LogP ≤ 52.85
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

1-(3-phenylsulfanylpropyl)piperidine;hydrochloride
CID 3038686
1-(6-phenylsulfanylhexyl)pyrrolidine
CID 11857934
1-(2-phenylsulfanylethyl)piperidine;hydrochloride
CID 21317512
3-phenyl-N-(3-pyrrolidin-1-ylpropyl)propan-1-amine
CID 28658239
2-phenylsulfanyl-N-[2-[2-(2-phenylsulfanylethylamino)ethyldisulfanyl]ethyl]ethanamine
CID 6431756
N-[2-(4-chlorophenyl)sulfanylethyl]-3-morpholin-4-ylpropan-1-amine
CID 3022021
2-phenylsulfanyl-N-(4-pyrrolidin-1-ylbutyl)acetamide
CID 39082370
4-bromo-N-(2-phenylsulfanylethyl)butan-1-amine
CID 106844751
3-methylsulfanyl-N-(2-phenylsulfanylethyl)propan-1-amine
CID 60669246
1-ethyl-3-(2-phenylsulfanylethyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111373729
N',N'-dimethyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine;N',N'-dimethyl-N-(2-phenylsulfanylethyl)ethane-1,2-diamine;N-(2-methylsulfanylethyl)-2-morpholin-4-ylethanamine;2-morpholin-4-yl-N-(2-phenylsulfanylethyl)ethanamine;3-morpholin-4-yl-N-(2-phenylsulfanylethyl)propan-1-amine;2-morpholin-4-yl-N-(thiophen-2-ylmethyl)ethanamine;N-(2-phenylsulfanylethyl)-2-pyrrolidin-1-ylethanamine
CID 161062578
N'-(2-phenylsulfanylethyl)ethane-1,2-diamine;dihydrochloride
CID 11708797

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylsulfanylethyl)-3-pyrrolidin-1-ylpropan-1-amine?
The IUPAC name of N-(2-phenylsulfanylethyl)-3-pyrrolidin-1-ylpropan-1-amine (CID 54961115) is N-(2-phenylsulfanylethyl)-3-pyrrolidin-1-ylpropan-1-amine.
What is the SMILES notation for N-(2-phenylsulfanylethyl)-3-pyrrolidin-1-ylpropan-1-amine?
The canonical SMILES for N-(2-phenylsulfanylethyl)-3-pyrrolidin-1-ylpropan-1-amine is c1ccc(SCCNCCCN2CCCC2)cc1.
What is the InChIKey of N-(2-phenylsulfanylethyl)-3-pyrrolidin-1-ylpropan-1-amine?
The InChIKey is GNBVDPJADGZQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2S/c1-2-7-15(8-3-1)18-14-10-16-9-6-13-17-11-4-5-12-17/h1-3,7-8,16H,4-6,9-14H2.
What are the key properties of N-(2-phenylsulfanylethyl)-3-pyrrolidin-1-ylpropan-1-amine?
N-(2-phenylsulfanylethyl)-3-pyrrolidin-1-ylpropan-1-amine has a molecular weight of 264.44 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylsulfanylethyl)-3-pyrrolidin-1-ylpropan-1-amine is sourced from PubChem (CID 54961115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).