1-[1-(2-benzylsulfanylethyl)pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride

C15H25ClN2S — CID 120842714

IUPAC1-[1-(2-benzylsulfanylethyl)pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCCN1CCSCc1ccccc1.Cl
InChIInChI=1S/C15H24N2S.ClH/c1-16-12-15-8-5-9-17(15)10-11-18-13-14-6-3-2-4-7-14;/h2-4,6-7,15-16H,5,8-13H2,1H3;1H
InChIKeyRREPTDHIWMQASF-UHFFFAOYSA-N
MW300.90 g/mol
LogP3.03
Rot. Bonds7

About 1-[1-(2-benzylsulfanylethyl)pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride

1-[1-(2-benzylsulfanylethyl)pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride (PubChem CID 120842714) has the molecular formula C15H25ClN2S and a molecular weight of 300.90 g/mol. Its IUPAC name is 1-[1-(2-benzylsulfanylethyl)pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-(2-benzylsulfanylethyl)pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
PubChem CID120842714
Molecular FormulaC15H25ClN2S
Molecular Weight300.90 g/mol
Exact Mass300.14
IUPAC Name1-[1-(2-benzylsulfanylethyl)pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCCN1CCSCc1ccccc1.Cl
InChIInChI=1S/C15H24N2S.ClH/c1-16-12-15-8-5-9-17(15)10-11-18-13-14-6-3-2-4-7-14;/h2-4,6-7,15-16H,5,8-13H2,1H3;1H
InChIKeyRREPTDHIWMQASF-UHFFFAOYSA-N
XLogP3.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.90
LogP ≤ 53.03
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

[1-(2-benzylsulfanylethyl)piperidin-2-yl]methanamine;hydrochloride
CID 120836929
N-methyl-1-[1-(2-phenoxyethyl)pyrrolidin-2-yl]methanamine;hydrochloride
CID 119928558
1-(2-benzylsulfanylethyl)-N-methylpiperidin-3-amine
CID 120837970
1-(2-benzylsulfanylethyl)-N-methylpiperidin-4-amine;hydrochloride
CID 120839732
(3R)-1-(2-benzylsulfanylethyl)piperidin-3-amine;hydrochloride
CID 120845971
1-(2-benzylsulfanylethyl)piperidine-2-carboxylic acid
CID 122040507
N-methyl-1-[1-(2-pyrazol-1-ylethyl)pyrrolidin-2-yl]methanamine;dihydrochloride
CID 119928529
N-methyl-1-[1-(2-phenylprop-2-enyl)pyrrolidin-2-yl]methanamine
CID 115328538
1-[1-[(2-chlorophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119928352
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylpropan-2-ol
CID 113285351
1-[1-[(2-ethylphenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 113285206
1-(1-benzylsulfonylpyrrolidin-2-yl)-N-methylmethanamine;hydrochloride
CID 119991099

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-benzylsulfanylethyl)pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-[1-(2-benzylsulfanylethyl)pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride (CID 120842714) is 1-[1-(2-benzylsulfanylethyl)pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-[1-(2-benzylsulfanylethyl)pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-[1-(2-benzylsulfanylethyl)pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride is CNCC1CCCN1CCSCc1ccccc1.Cl.
What is the InChIKey of 1-[1-(2-benzylsulfanylethyl)pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride?
The InChIKey is RREPTDHIWMQASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2S.ClH/c1-16-12-15-8-5-9-17(15)10-11-18-13-14-6-3-2-4-7-14;/h2-4,6-7,15-16H,5,8-13H2,1H3;1H.
What are the key properties of 1-[1-(2-benzylsulfanylethyl)pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride?
1-[1-(2-benzylsulfanylethyl)pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride has a molecular weight of 300.90 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-benzylsulfanylethyl)pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 120842714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).