(3S)-N-(3-chloro-4-fluorophenyl)-N-(3-methylsulfanylpropyl)pyrrolidin-3-amine;hydrochloride

C14H21Cl2FN2S — CID 66657175

IUPAC(3S)-N-(3-chloro-4-fluorophenyl)-N-(3-methylsulfanylpropyl)pyrrolidin-3-amine;hydrochloride
SMILESCSCCCN(c1ccc(F)c(Cl)c1)[C@H]1CCNC1.Cl
InChIInChI=1S/C14H20ClFN2S.ClH/c1-19-8-2-7-18(12-5-6-17-10-12)11-3-4-14(16)13(15)9-11;/h3-4,9,12,17H,2,5-8,10H2,1H3;1H/t12-;/m0./s1
InChIKeyVWTWEYGFGOFAQJ-YDALLXLXSA-N
MW339.31 g/mol
LogP3.82
Rot. Bonds6

About (3S)-N-(3-chloro-4-fluorophenyl)-N-(3-methylsulfanylpropyl)pyrrolidin-3-amine;hydrochloride

(3S)-N-(3-chloro-4-fluorophenyl)-N-(3-methylsulfanylpropyl)pyrrolidin-3-amine;hydrochloride (PubChem CID 66657175) has the molecular formula C14H21Cl2FN2S and a molecular weight of 339.31 g/mol. Its IUPAC name is (3S)-N-(3-chloro-4-fluorophenyl)-N-(3-methylsulfanylpropyl)pyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S)-N-(3-chloro-4-fluorophenyl)-N-(3-methylsulfanylpropyl)pyrrolidin-3-amine;hydrochloride
PubChem CID66657175
Molecular FormulaC14H21Cl2FN2S
Molecular Weight339.31 g/mol
Exact Mass338.08
IUPAC Name(3S)-N-(3-chloro-4-fluorophenyl)-N-(3-methylsulfanylpropyl)pyrrolidin-3-amine;hydrochloride
SMILESCSCCCN(c1ccc(F)c(Cl)c1)[C@H]1CCNC1.Cl
InChIInChI=1S/C14H20ClFN2S.ClH/c1-19-8-2-7-18(12-5-6-17-10-12)11-3-4-14(16)13(15)9-11;/h3-4,9,12,17H,2,5-8,10H2,1H3;1H/t12-;/m0./s1
InChIKeyVWTWEYGFGOFAQJ-YDALLXLXSA-N
XLogP3.82
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 53.82
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

(3S)-N-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)pyrrolidin-3-amine
CID 15604680
bis(but-2-enedioic acid);N-(3-chloro-4-fluorophenyl)-N-(4-pyridin-2-yloxybutyl)pyrrolidin-3-amine
CID 66657214
N-(3-chloro-4-fluorophenyl)-5-fluoro-N-[(3S)-pyrrolidin-3-yl]pyridin-3-amine
CID 15604599
N-[1-(3-chloro-4-fluorophenyl)ethyl]-N-propylpyrrolidin-3-amine
CID 55204008
N-(3-chloro-4-fluorophenyl)-N-pyrrolidin-3-ylpyrazin-2-amine
CID 66657165
N-ethyl-N-(3-methylsulfanylpropyl)pyrrolidin-3-amine
CID 63299689
N-[2-(2,5-dichlorophenyl)sulfanylethyl]-N-methylpyrrolidin-3-amine
CID 63301823
N-[(4-chloro-2-fluorophenyl)methyl]-N-propylpyrrolidin-3-amine
CID 114851223
N-(4-chlorophenyl)-N-methylpiperidin-4-amine
CID 67274913
N-[(3,4-difluorophenyl)methyl]-N-propylpyrrolidin-3-amine;hydrochloride
CID 119921462
4-fluoro-N-methyl-3-(methylsulfanylmethyl)-N-pyrrolidin-3-ylbenzamide
CID 122147805
5-chloro-N-propyl-N-pyrrolidin-3-ylpyridin-2-amine
CID 63304263

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-chloro-4-fluorophenyl)-N-(3-methylsulfanylpropyl)pyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S)-N-(3-chloro-4-fluorophenyl)-N-(3-methylsulfanylpropyl)pyrrolidin-3-amine;hydrochloride (CID 66657175) is (3S)-N-(3-chloro-4-fluorophenyl)-N-(3-methylsulfanylpropyl)pyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S)-N-(3-chloro-4-fluorophenyl)-N-(3-methylsulfanylpropyl)pyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S)-N-(3-chloro-4-fluorophenyl)-N-(3-methylsulfanylpropyl)pyrrolidin-3-amine;hydrochloride is CSCCCN(c1ccc(F)c(Cl)c1)[C@H]1CCNC1.Cl.
What is the InChIKey of (3S)-N-(3-chloro-4-fluorophenyl)-N-(3-methylsulfanylpropyl)pyrrolidin-3-amine;hydrochloride?
The InChIKey is VWTWEYGFGOFAQJ-YDALLXLXSA-N. The full InChI is InChI=1S/C14H20ClFN2S.ClH/c1-19-8-2-7-18(12-5-6-17-10-12)11-3-4-14(16)13(15)9-11;/h3-4,9,12,17H,2,5-8,10H2,1H3;1H/t12-;/m0./s1.
What are the key properties of (3S)-N-(3-chloro-4-fluorophenyl)-N-(3-methylsulfanylpropyl)pyrrolidin-3-amine;hydrochloride?
(3S)-N-(3-chloro-4-fluorophenyl)-N-(3-methylsulfanylpropyl)pyrrolidin-3-amine;hydrochloride has a molecular weight of 339.31 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-chloro-4-fluorophenyl)-N-(3-methylsulfanylpropyl)pyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 66657175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).