(3R)-1-(2-phenylsulfanylethyl)pyrrolidin-3-amine;hydrochloride

C12H19ClN2S — CID 119904979

IUPAC(3R)-1-(2-phenylsulfanylethyl)pyrrolidin-3-amine;hydrochloride
SMILESCl.N[C@@H]1CCN(CCSc2ccccc2)C1
InChIInChI=1S/C12H18N2S.ClH/c13-11-6-7-14(10-11)8-9-15-12-4-2-1-3-5-12;/h1-5,11H,6-10,13H2;1H/t11-;/m1./s1
InChIKeyWZGLNASBLLLWCM-RFVHGSKJSA-N
MW258.82 g/mol
LogP2.23
Rot. Bonds4

About (3R)-1-(2-phenylsulfanylethyl)pyrrolidin-3-amine;hydrochloride

(3R)-1-(2-phenylsulfanylethyl)pyrrolidin-3-amine;hydrochloride (PubChem CID 119904979) has the molecular formula C12H19ClN2S and a molecular weight of 258.82 g/mol. Its IUPAC name is (3R)-1-(2-phenylsulfanylethyl)pyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3R)-1-(2-phenylsulfanylethyl)pyrrolidin-3-amine;hydrochloride
PubChem CID119904979
Molecular FormulaC12H19ClN2S
Molecular Weight258.82 g/mol
Exact Mass258.10
IUPAC Name(3R)-1-(2-phenylsulfanylethyl)pyrrolidin-3-amine;hydrochloride
SMILESCl.N[C@@H]1CCN(CCSc2ccccc2)C1
InChIInChI=1S/C12H18N2S.ClH/c13-11-6-7-14(10-11)8-9-15-12-4-2-1-3-5-12;/h1-5,11H,6-10,13H2;1H/t11-;/m1./s1
InChIKeyWZGLNASBLLLWCM-RFVHGSKJSA-N
XLogP2.23
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.82
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(2-phenylsulfanylethyl)pyrrolidin-3-yl]piperidin-4-amine
CID 80553364
[1-(2-phenylsulfanylethyl)piperidin-3-yl]methanamine;hydrochloride
CID 119915525
3-(2-phenylsulfanylethyl)-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927251
1-(2-benzylsulfanylethyl)pyrrolidin-3-amine
CID 120837473
N-methyl-1-[1-(2-phenylsulfanylethyl)pyrrolidin-3-yl]methanamine
CID 63267521
(1R,5S)-3-(2-phenylsulfanylethyl)-3-azabicyclo[3.2.1]octan-8-amine
CID 122561047
(3S)-1-(3,3-diphenylpropyl)pyrrolidin-3-amine
CID 58636592
3-ethyl-1-(2-phenylsulfanylethyl)piperidine
CID 78993201
N,N-diethyl-1-(2-phenylsulfanylethyl)pyrrolidin-3-amine
CID 79037843
1-(2-phenylethyl)pyrrolidin-3-amine
CID 18411819
1-[1-(2-phenylsulfanylethyl)piperidin-3-yl]ethanamine;hydrochloride
CID 119925370
1-(2-phenylsulfanylethyl)pyrrolidine-3,4-diol
CID 106672594

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2-phenylsulfanylethyl)pyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3R)-1-(2-phenylsulfanylethyl)pyrrolidin-3-amine;hydrochloride (CID 119904979) is (3R)-1-(2-phenylsulfanylethyl)pyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3R)-1-(2-phenylsulfanylethyl)pyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3R)-1-(2-phenylsulfanylethyl)pyrrolidin-3-amine;hydrochloride is Cl.N[C@@H]1CCN(CCSc2ccccc2)C1.
What is the InChIKey of (3R)-1-(2-phenylsulfanylethyl)pyrrolidin-3-amine;hydrochloride?
The InChIKey is WZGLNASBLLLWCM-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H18N2S.ClH/c13-11-6-7-14(10-11)8-9-15-12-4-2-1-3-5-12;/h1-5,11H,6-10,13H2;1H/t11-;/m1./s1.
What are the key properties of (3R)-1-(2-phenylsulfanylethyl)pyrrolidin-3-amine;hydrochloride?
(3R)-1-(2-phenylsulfanylethyl)pyrrolidin-3-amine;hydrochloride has a molecular weight of 258.82 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2-phenylsulfanylethyl)pyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 119904979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).