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

C12H18N2S — CID 79730811

IUPACN-(2-phenylsulfanylethyl)pyrrolidin-3-amine
SMILESc1ccc(SCCNC2CCNC2)cc1
InChIInChI=1S/C12H18N2S/c1-2-4-12(5-3-1)15-9-8-14-11-6-7-13-10-11/h1-5,11,13-14H,6-10H2
InChIKeyRPBDRPSDJKXVCU-UHFFFAOYSA-N
MW222.36 g/mol
LogP1.73
Rot. Bonds5

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

N-(2-phenylsulfanylethyl)pyrrolidin-3-amine (PubChem CID 79730811) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is N-(2-phenylsulfanylethyl)pyrrolidin-3-amine.

Molecular Properties

Compound NameN-(2-phenylsulfanylethyl)pyrrolidin-3-amine
PubChem CID79730811
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC NameN-(2-phenylsulfanylethyl)pyrrolidin-3-amine
SMILESc1ccc(SCCNC2CCNC2)cc1
InChIInChI=1S/C12H18N2S/c1-2-4-12(5-3-1)15-9-8-14-11-6-7-13-10-11/h1-5,11,13-14H,6-10H2
InChIKeyRPBDRPSDJKXVCU-UHFFFAOYSA-N
XLogP1.73
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-N-(2-phenylsulfanylethyl)piperidin-4-amine
CID 60664696
N-(2-phenylsulfanylethyl)oxolan-3-amine
CID 63335095
N-(2-cyclopropylsulfanylethyl)pyrrolidin-3-amine
CID 84660689
4-benzylsulfanyl-N-pyrrolidin-3-ylbenzamide
CID 119453539
N-(2-phenylsulfanylethyl)-N-propylpyrrolidin-3-amine;hydrochloride
CID 119921375
3-ethoxy-N-(2-phenylsulfanylethyl)cyclobutan-1-amine
CID 112554477
N-(2-phenylsulfanylethyl)-4-propylcycloheptan-1-amine
CID 65091598
3-(4-methylphenyl)-N-(2-phenylsulfanylethyl)cyclobutan-1-amine
CID 60975909
2-(2-phenylsulfanylethyl)piperazine
CID 69215324
3-(4-fluorophenyl)sulfanyl-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119453174
N-[(2-chlorophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 66519955
1-cyclopropyl-3-(2-phenylsulfanylethylamino)pyrrolidine-2,5-dione
CID 60976656

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylsulfanylethyl)pyrrolidin-3-amine?
The IUPAC name of N-(2-phenylsulfanylethyl)pyrrolidin-3-amine (CID 79730811) is N-(2-phenylsulfanylethyl)pyrrolidin-3-amine.
What is the SMILES notation for N-(2-phenylsulfanylethyl)pyrrolidin-3-amine?
The canonical SMILES for N-(2-phenylsulfanylethyl)pyrrolidin-3-amine is c1ccc(SCCNC2CCNC2)cc1.
What is the InChIKey of N-(2-phenylsulfanylethyl)pyrrolidin-3-amine?
The InChIKey is RPBDRPSDJKXVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-2-4-12(5-3-1)15-9-8-14-11-6-7-13-10-11/h1-5,11,13-14H,6-10H2.
What are the key properties of N-(2-phenylsulfanylethyl)pyrrolidin-3-amine?
N-(2-phenylsulfanylethyl)pyrrolidin-3-amine has a molecular weight of 222.36 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylsulfanylethyl)pyrrolidin-3-amine is sourced from PubChem (CID 79730811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).