(3R)-3-[3-(3-bromo-2-methylphenoxy)propyl]pyrrolidine

C14H20BrNO — CID 170312807

IUPAC(3R)-3-[3-(3-bromo-2-methylphenoxy)propyl]pyrrolidine
SMILESCc1c(Br)cccc1OCCC[C@@H]1CCNC1
InChIInChI=1S/C14H20BrNO/c1-11-13(15)5-2-6-14(11)17-9-3-4-12-7-8-16-10-12/h2,5-6,12,16H,3-4,7-10H2,1H3/t12-/m1/s1
InChIKeySHWVCTKLMIGSNI-GFCCVEGCSA-N
MW298.22 g/mol
LogP3.53
Rot. Bonds5

About (3R)-3-[3-(3-bromo-2-methylphenoxy)propyl]pyrrolidine

(3R)-3-[3-(3-bromo-2-methylphenoxy)propyl]pyrrolidine (PubChem CID 170312807) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is (3R)-3-[3-(3-bromo-2-methylphenoxy)propyl]pyrrolidine.

Molecular Properties

Compound Name(3R)-3-[3-(3-bromo-2-methylphenoxy)propyl]pyrrolidine
PubChem CID170312807
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name(3R)-3-[3-(3-bromo-2-methylphenoxy)propyl]pyrrolidine
SMILESCc1c(Br)cccc1OCCC[C@@H]1CCNC1
InChIInChI=1S/C14H20BrNO/c1-11-13(15)5-2-6-14(11)17-9-3-4-12-7-8-16-10-12/h2,5-6,12,16H,3-4,7-10H2,1H3/t12-/m1/s1
InChIKeySHWVCTKLMIGSNI-GFCCVEGCSA-N
XLogP3.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[2-(3-bromo-2-methylphenoxy)ethyl]piperidine
CID 170321208
4-[3-[4-(3-bromo-2-methylphenoxy)cyclohexyl]propyl]piperidine
CID 170321215
3-[2-(2-methyl-3-nitrophenoxy)ethyl]pyrrolidine
CID 114796519
(3S)-3-[2-(2-bromophenoxy)ethyl]piperidine
CID 86320896
(3R)-3-[2-(2-bromophenoxy)ethyl]piperidine
CID 86320898
5-bromo-2-(3-pyrrolidin-3-ylpropoxy)pyridine
CID 118498951
4-[3-(3-bromo-2-methylphenoxy)propyl]-4-methylpiperidine
CID 170321333
4-[3-(3-bromo-2-methylphenoxy)propyl]-2-methylpiperidine-1-carboxylic acid
CID 170322242
3-bromo-2-(2-pyrrolidin-3-ylethoxy)pyridine
CID 114796523
3-[2-(2-fluorophenoxy)ethyl]pyrrolidine;hydrochloride
CID 146064557
1-bromo-2-methyl-3-(3-methylsulfanylpropoxy)benzene
CID 86697160
ethyl 2-[(3S)-3-[3-(3-bromo-2-methylphenoxy)propyl]piperidin-1-yl]acetate
CID 170529754

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-(3-bromo-2-methylphenoxy)propyl]pyrrolidine?
The IUPAC name of (3R)-3-[3-(3-bromo-2-methylphenoxy)propyl]pyrrolidine (CID 170312807) is (3R)-3-[3-(3-bromo-2-methylphenoxy)propyl]pyrrolidine.
What is the SMILES notation for (3R)-3-[3-(3-bromo-2-methylphenoxy)propyl]pyrrolidine?
The canonical SMILES for (3R)-3-[3-(3-bromo-2-methylphenoxy)propyl]pyrrolidine is Cc1c(Br)cccc1OCCC[C@@H]1CCNC1.
What is the InChIKey of (3R)-3-[3-(3-bromo-2-methylphenoxy)propyl]pyrrolidine?
The InChIKey is SHWVCTKLMIGSNI-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-11-13(15)5-2-6-14(11)17-9-3-4-12-7-8-16-10-12/h2,5-6,12,16H,3-4,7-10H2,1H3/t12-/m1/s1.
What are the key properties of (3R)-3-[3-(3-bromo-2-methylphenoxy)propyl]pyrrolidine?
(3R)-3-[3-(3-bromo-2-methylphenoxy)propyl]pyrrolidine has a molecular weight of 298.22 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-(3-bromo-2-methylphenoxy)propyl]pyrrolidine is sourced from PubChem (CID 170312807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).