4-ethylsulfanyl-2-(3-phenylpyrrolidin-1-yl)butan-1-amine

C16H26N2S — CID 116504085

IUPAC4-ethylsulfanyl-2-(3-phenylpyrrolidin-1-yl)butan-1-amine
SMILESCCSCCC(CN)N1CCC(c2ccccc2)C1
InChIInChI=1S/C16H26N2S/c1-2-19-11-9-16(12-17)18-10-8-15(13-18)14-6-4-3-5-7-14/h3-7,15-16H,2,8-13,17H2,1H3
InChIKeyICQKQLLEBAQALC-UHFFFAOYSA-N
MW278.47 g/mol
LogP2.95
Rot. Bonds7

About 4-ethylsulfanyl-2-(3-phenylpyrrolidin-1-yl)butan-1-amine

4-ethylsulfanyl-2-(3-phenylpyrrolidin-1-yl)butan-1-amine (PubChem CID 116504085) has the molecular formula C16H26N2S and a molecular weight of 278.47 g/mol. Its IUPAC name is 4-ethylsulfanyl-2-(3-phenylpyrrolidin-1-yl)butan-1-amine.

Molecular Properties

Compound Name4-ethylsulfanyl-2-(3-phenylpyrrolidin-1-yl)butan-1-amine
PubChem CID116504085
Molecular FormulaC16H26N2S
Molecular Weight278.47 g/mol
Exact Mass278.18
IUPAC Name4-ethylsulfanyl-2-(3-phenylpyrrolidin-1-yl)butan-1-amine
SMILESCCSCCC(CN)N1CCC(c2ccccc2)C1
InChIInChI=1S/C16H26N2S/c1-2-19-11-9-16(12-17)18-10-8-15(13-18)14-6-4-3-5-7-14/h3-7,15-16H,2,8-13,17H2,1H3
InChIKeyICQKQLLEBAQALC-UHFFFAOYSA-N
XLogP2.95
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.47
LogP ≤ 52.95
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

3-phenyl-1-propan-2-ylpyrrolidine
CID 3447557
3-(3-phenylpyrrolidin-1-yl)butan-2-ol
CID 62133226
2-(2-ethyl-1,4-oxazepan-4-yl)-4-ethylsulfanylbutan-1-amine
CID 114218327
N-methyl-2-(3-phenylpyrrolidin-1-yl)pentan-3-amine
CID 62132289
2-(3-phenylpyrrolidin-1-yl)butanoic acid
CID 55039477
ethyl 2-(3-phenylpyrrolidin-1-yl)propanoate
CID 62070395
2-(2-bromophenyl)-2-(3-phenylpyrrolidin-1-yl)ethanamine
CID 62133000
4-amino-2-(3-phenylpyrrolidin-1-yl)butanoic acid
CID 64693583
2-(3-methylimidazol-4-yl)-2-(3-phenylpyrrolidin-1-yl)ethanamine
CID 66119616
2-(3-phenylpyrrolidin-1-yl)-2-pyridin-2-ylethanamine
CID 62132461
methyl (2S)-2-[(3R)-3-phenylpyrrolidin-1-yl]butanoate
CID 52534456
3-methoxy-2-(3-phenylpyrrolidin-1-yl)-N-propylpropan-1-amine
CID 103225133

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-2-(3-phenylpyrrolidin-1-yl)butan-1-amine?
The IUPAC name of 4-ethylsulfanyl-2-(3-phenylpyrrolidin-1-yl)butan-1-amine (CID 116504085) is 4-ethylsulfanyl-2-(3-phenylpyrrolidin-1-yl)butan-1-amine.
What is the SMILES notation for 4-ethylsulfanyl-2-(3-phenylpyrrolidin-1-yl)butan-1-amine?
The canonical SMILES for 4-ethylsulfanyl-2-(3-phenylpyrrolidin-1-yl)butan-1-amine is CCSCCC(CN)N1CCC(c2ccccc2)C1.
What is the InChIKey of 4-ethylsulfanyl-2-(3-phenylpyrrolidin-1-yl)butan-1-amine?
The InChIKey is ICQKQLLEBAQALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2S/c1-2-19-11-9-16(12-17)18-10-8-15(13-18)14-6-4-3-5-7-14/h3-7,15-16H,2,8-13,17H2,1H3.
What are the key properties of 4-ethylsulfanyl-2-(3-phenylpyrrolidin-1-yl)butan-1-amine?
4-ethylsulfanyl-2-(3-phenylpyrrolidin-1-yl)butan-1-amine has a molecular weight of 278.47 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-2-(3-phenylpyrrolidin-1-yl)butan-1-amine is sourced from PubChem (CID 116504085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).