(3R)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-3-amine;hydrochloride

C12H17Cl3N2S — CID 119904978

IUPAC(3R)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-3-amine;hydrochloride
SMILESCl.N[C@@H]1CCN(CCSc2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C12H16Cl2N2S.ClH/c13-9-1-2-11(14)12(7-9)17-6-5-16-4-3-10(15)8-16;/h1-2,7,10H,3-6,8,15H2;1H/t10-;/m1./s1
InChIKeyDWZUEWZWGNLKLU-HNCPQSOCSA-N
MW327.71 g/mol
LogP3.54
Rot. Bonds4

About (3R)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-3-amine;hydrochloride

(3R)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-3-amine;hydrochloride (PubChem CID 119904978) has the molecular formula C12H17Cl3N2S and a molecular weight of 327.71 g/mol. Its IUPAC name is (3R)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3R)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-3-amine;hydrochloride
PubChem CID119904978
Molecular FormulaC12H17Cl3N2S
Molecular Weight327.71 g/mol
Exact Mass326.02
IUPAC Name(3R)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-3-amine;hydrochloride
SMILESCl.N[C@@H]1CCN(CCSc2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C12H16Cl2N2S.ClH/c13-9-1-2-11(14)12(7-9)17-6-5-16-4-3-10(15)8-16;/h1-2,7,10H,3-6,8,15H2;1H/t10-;/m1./s1
InChIKeyDWZUEWZWGNLKLU-HNCPQSOCSA-N
XLogP3.54
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.71
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-3-yl]ethanamine
CID 112630214
(3R)-1-(2-phenylsulfanylethyl)pyrrolidin-3-amine;hydrochloride
CID 119904979
1-[2-(2-bromo-4-chlorophenoxy)ethyl]pyrrolidin-3-amine;hydrochloride
CID 119917465
(3R)-1-[2-(2-bromo-4-chlorophenoxy)ethyl]pyrrolidin-3-amine;hydrochloride
CID 119905237
1-(3-aminopiperidin-1-yl)-2-(2,5-dichlorophenyl)sulfanylethanone;hydrochloride
CID 119378980
1-(3-aminopiperidin-1-yl)-2-(2,5-dichlorophenyl)sulfanylethanone
CID 119378981
1-[3-(2,5-dichlorophenyl)sulfanylpropyl]piperazine;dihydrochloride
CID 131880724
[(2S)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-2-yl]methanol
CID 78993195
[1-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methylpiperidin-2-yl]methanamine
CID 103441685
1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120966061
1-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methylpiperidine-4-carboxylic acid
CID 63124442
3-[(3R)-3-aminopyrrolidin-1-yl]-N-(3-chlorophenyl)propanamide;hydrochloride
CID 119905402

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3R)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-3-amine;hydrochloride (CID 119904978) is (3R)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3R)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3R)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-3-amine;hydrochloride is Cl.N[C@@H]1CCN(CCSc2cc(Cl)ccc2Cl)C1.
What is the InChIKey of (3R)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-3-amine;hydrochloride?
The InChIKey is DWZUEWZWGNLKLU-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H16Cl2N2S.ClH/c13-9-1-2-11(14)12(7-9)17-6-5-16-4-3-10(15)8-16;/h1-2,7,10H,3-6,8,15H2;1H/t10-;/m1./s1.
What are the key properties of (3R)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-3-amine;hydrochloride?
(3R)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-3-amine;hydrochloride has a molecular weight of 327.71 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 119904978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).