3-[[2-[(3-chlorophenyl)methylsulfanyl]ethylamino]methyl]pyrrolidin-3-ol;dihydrochloride

C14H23Cl3N2OS — CID 154897278

IUPAC3-[[2-[(3-chlorophenyl)methylsulfanyl]ethylamino]methyl]pyrrolidin-3-ol;dihydrochloride
SMILESCl.Cl.OC1(CNCCSCc2cccc(Cl)c2)CCNC1
InChIInChI=1S/C14H21ClN2OS.2ClH/c15-13-3-1-2-12(8-13)9-19-7-6-17-11-14(18)4-5-16-10-14;;/h1-3,8,16-18H,4-7,9-11H2;2*1H
InChIKeyQOHUHUHCJRAYRD-UHFFFAOYSA-N
MW373.78 g/mol
LogP2.73
Rot. Bonds7

About 3-[[2-[(3-chlorophenyl)methylsulfanyl]ethylamino]methyl]pyrrolidin-3-ol;dihydrochloride

3-[[2-[(3-chlorophenyl)methylsulfanyl]ethylamino]methyl]pyrrolidin-3-ol;dihydrochloride (PubChem CID 154897278) has the molecular formula C14H23Cl3N2OS and a molecular weight of 373.78 g/mol. Its IUPAC name is 3-[[2-[(3-chlorophenyl)methylsulfanyl]ethylamino]methyl]pyrrolidin-3-ol;dihydrochloride.

Molecular Properties

Compound Name3-[[2-[(3-chlorophenyl)methylsulfanyl]ethylamino]methyl]pyrrolidin-3-ol;dihydrochloride
PubChem CID154897278
Molecular FormulaC14H23Cl3N2OS
Molecular Weight373.78 g/mol
Exact Mass372.06
IUPAC Name3-[[2-[(3-chlorophenyl)methylsulfanyl]ethylamino]methyl]pyrrolidin-3-ol;dihydrochloride
SMILESCl.Cl.OC1(CNCCSCc2cccc(Cl)c2)CCNC1
InChIInChI=1S/C14H21ClN2OS.2ClH/c15-13-3-1-2-12(8-13)9-19-7-6-17-11-14(18)4-5-16-10-14;;/h1-3,8,16-18H,4-7,9-11H2;2*1H
InChIKeyQOHUHUHCJRAYRD-UHFFFAOYSA-N
XLogP2.73
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.78
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(2-chlorophenyl)ethylamino]methyl]pyrrolidin-3-ol;dihydrochloride
CID 154924889
1-(3-chlorophenyl)-3-[[(3R)-3-hydroxypyrrolidin-3-yl]methyl]urea
CID 125169589
2-[(3-chlorophenyl)methylsulfanyl]ethanamine;hydrochloride
CID 18526229
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]cyclopentanecarboxamide
CID 100773197
3-[[2-(1-methylimidazol-2-yl)sulfanylethylamino]methyl]pyrrolidin-3-ol;dihydrochloride
CID 154896444
1-[(3-chlorophenyl)methyl]cyclopentan-1-ol
CID 60798466
1-(3-bromophenyl)-3-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]thiourea
CID 100587644
3-chloro-N-[[(3S)-3-hydroxypiperidin-3-yl]methyl]benzenesulfonamide
CID 125443896
2-[(3-chlorophenyl)methylsulfanyl]-N-[[1-(hydroxymethyl)cyclopentyl]methyl]acetamide
CID 115362449
1-[(3-chlorophenyl)methyl]cycloheptan-1-ol
CID 60797404
1-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 81369828
4-[(3-chlorophenyl)methylsulfanyl]butanenitrile
CID 82183074

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(3-chlorophenyl)methylsulfanyl]ethylamino]methyl]pyrrolidin-3-ol;dihydrochloride?
The IUPAC name of 3-[[2-[(3-chlorophenyl)methylsulfanyl]ethylamino]methyl]pyrrolidin-3-ol;dihydrochloride (CID 154897278) is 3-[[2-[(3-chlorophenyl)methylsulfanyl]ethylamino]methyl]pyrrolidin-3-ol;dihydrochloride.
What is the SMILES notation for 3-[[2-[(3-chlorophenyl)methylsulfanyl]ethylamino]methyl]pyrrolidin-3-ol;dihydrochloride?
The canonical SMILES for 3-[[2-[(3-chlorophenyl)methylsulfanyl]ethylamino]methyl]pyrrolidin-3-ol;dihydrochloride is Cl.Cl.OC1(CNCCSCc2cccc(Cl)c2)CCNC1.
What is the InChIKey of 3-[[2-[(3-chlorophenyl)methylsulfanyl]ethylamino]methyl]pyrrolidin-3-ol;dihydrochloride?
The InChIKey is QOHUHUHCJRAYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2OS.2ClH/c15-13-3-1-2-12(8-13)9-19-7-6-17-11-14(18)4-5-16-10-14;;/h1-3,8,16-18H,4-7,9-11H2;2*1H.
What are the key properties of 3-[[2-[(3-chlorophenyl)methylsulfanyl]ethylamino]methyl]pyrrolidin-3-ol;dihydrochloride?
3-[[2-[(3-chlorophenyl)methylsulfanyl]ethylamino]methyl]pyrrolidin-3-ol;dihydrochloride has a molecular weight of 373.78 g/mol, XLogP of 2.73, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(3-chlorophenyl)methylsulfanyl]ethylamino]methyl]pyrrolidin-3-ol;dihydrochloride is sourced from PubChem (CID 154897278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).