(3R)-1-[5-(3-bromo-2-methylphenoxy)pentyl]pyrrolidin-3-ol

C16H24BrNO2 — CID 134282650

IUPAC(3R)-1-[5-(3-bromo-2-methylphenoxy)pentyl]pyrrolidin-3-ol
SMILESCc1c(Br)cccc1OCCCCCN1CC[C@@H](O)C1
InChIInChI=1S/C16H24BrNO2/c1-13-15(17)6-5-7-16(13)20-11-4-2-3-9-18-10-8-14(19)12-18/h5-7,14,19H,2-4,8-12H2,1H3/t14-/m1/s1
InChIKeyJTCUSXSJROBGFS-CQSZACIVSA-N
MW342.28 g/mol
LogP3.37
Rot. Bonds7

About (3R)-1-[5-(3-bromo-2-methylphenoxy)pentyl]pyrrolidin-3-ol

(3R)-1-[5-(3-bromo-2-methylphenoxy)pentyl]pyrrolidin-3-ol (PubChem CID 134282650) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is (3R)-1-[5-(3-bromo-2-methylphenoxy)pentyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[5-(3-bromo-2-methylphenoxy)pentyl]pyrrolidin-3-ol
PubChem CID134282650
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC Name(3R)-1-[5-(3-bromo-2-methylphenoxy)pentyl]pyrrolidin-3-ol
SMILESCc1c(Br)cccc1OCCCCCN1CC[C@@H](O)C1
InChIInChI=1S/C16H24BrNO2/c1-13-15(17)6-5-7-16(13)20-11-4-2-3-9-18-10-8-14(19)12-18/h5-7,14,19H,2-4,8-12H2,1H3/t14-/m1/s1
InChIKeyJTCUSXSJROBGFS-CQSZACIVSA-N
XLogP3.37
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 53.37
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-[3-(3-bromo-2-methylphenoxy)propyl]pyrrolidin-3-ol;methane;1-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]pyrrolidin-3-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 162189155
1-[3-[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]pyrrolidin-3-ol
CID 134282493
1-[4-(3-bromo-2-methylphenoxy)butyl]piperidine
CID 176718659
1-[3-(2,3-dimethylphenoxy)propyl]piperidin-3-ol
CID 127029872
(3R)-1-[3-[3-[3-[3-[3-(hydroxymethyl)piperidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-ol
CID 134282554
1-[3-(3-bromo-2-methylphenoxy)propyl]piperidine
CID 163215227
(2S)-3-hydroxy-2-[3-[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]propanoic acid
CID 134282371
(3R)-1-[3-[2-methyl-3-[2-methyl-3-[3-[methyl(2-propoxyethyl)amino]propoxy]phenyl]phenoxy]propyl]pyrrolidin-3-ol
CID 134317956
ethyl 1-[4-(2-bromophenoxy)butyl]piperidine-4-carboxylate
CID 6460985
1-[4-(2-bromophenoxy)butyl]-4-methylpiperidine
CID 2888107
3-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]methyl]benzonitrile
CID 134282541
1-[3-[3-[3-[3-[[(1R)-2-hydroxy-1-phenylethyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-ol
CID 134282476

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[5-(3-bromo-2-methylphenoxy)pentyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[5-(3-bromo-2-methylphenoxy)pentyl]pyrrolidin-3-ol (CID 134282650) is (3R)-1-[5-(3-bromo-2-methylphenoxy)pentyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[5-(3-bromo-2-methylphenoxy)pentyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[5-(3-bromo-2-methylphenoxy)pentyl]pyrrolidin-3-ol is Cc1c(Br)cccc1OCCCCCN1CC[C@@H](O)C1.
What is the InChIKey of (3R)-1-[5-(3-bromo-2-methylphenoxy)pentyl]pyrrolidin-3-ol?
The InChIKey is JTCUSXSJROBGFS-CQSZACIVSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-13-15(17)6-5-7-16(13)20-11-4-2-3-9-18-10-8-14(19)12-18/h5-7,14,19H,2-4,8-12H2,1H3/t14-/m1/s1.
What are the key properties of (3R)-1-[5-(3-bromo-2-methylphenoxy)pentyl]pyrrolidin-3-ol?
(3R)-1-[5-(3-bromo-2-methylphenoxy)pentyl]pyrrolidin-3-ol has a molecular weight of 342.28 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[5-(3-bromo-2-methylphenoxy)pentyl]pyrrolidin-3-ol is sourced from PubChem (CID 134282650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).