(3S)-3-[(3-bromo-5-chlorophenoxy)methyl]pyrrolidine;hydrochloride

C11H14BrCl2NO — CID 166175564

IUPAC(3S)-3-[(3-bromo-5-chlorophenoxy)methyl]pyrrolidine;hydrochloride
SMILESCl.Clc1cc(Br)cc(OC[C@H]2CCNC2)c1
InChIInChI=1S/C11H13BrClNO.ClH/c12-9-3-10(13)5-11(4-9)15-7-8-1-2-14-6-8;/h3-5,8,14H,1-2,6-7H2;1H/t8-;/m0./s1
InChIKeyRDKFDZUEKIOOTP-QRPNPIFTSA-N
MW327.05 g/mol
LogP3.51
Rot. Bonds3

About (3S)-3-[(3-bromo-5-chlorophenoxy)methyl]pyrrolidine;hydrochloride

(3S)-3-[(3-bromo-5-chlorophenoxy)methyl]pyrrolidine;hydrochloride (PubChem CID 166175564) has the molecular formula C11H14BrCl2NO and a molecular weight of 327.05 g/mol. Its IUPAC name is (3S)-3-[(3-bromo-5-chlorophenoxy)methyl]pyrrolidine;hydrochloride.

Molecular Properties

Compound Name(3S)-3-[(3-bromo-5-chlorophenoxy)methyl]pyrrolidine;hydrochloride
PubChem CID166175564
Molecular FormulaC11H14BrCl2NO
Molecular Weight327.05 g/mol
Exact Mass324.96
IUPAC Name(3S)-3-[(3-bromo-5-chlorophenoxy)methyl]pyrrolidine;hydrochloride
SMILESCl.Clc1cc(Br)cc(OC[C@H]2CCNC2)c1
InChIInChI=1S/C11H13BrClNO.ClH/c12-9-3-10(13)5-11(4-9)15-7-8-1-2-14-6-8;/h3-5,8,14H,1-2,6-7H2;1H/t8-;/m0./s1
InChIKeyRDKFDZUEKIOOTP-QRPNPIFTSA-N
XLogP3.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.05
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S)-3-[(3-bromo-5-chlorophenoxy)methyl]pyrrolidine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3-chloro-5-nitrophenoxy)methyl]pyrrolidine;hydrochloride
CID 164885735
1-bromo-3-chloro-5-(cyclohexylmethoxy)benzene
CID 138985972
3-[(3-chlorophenoxy)methyl]pyrrolidine
CID 56830207
3-[(3-bromophenoxy)methyl]pyrrolidine
CID 56830201
3-[(4-ethoxyphenoxy)methyl]pyrrolidine;hydrochloride
CID 56830321
3-[3-chloro-5-(cyclobutylmethoxy)phenyl]pyrrolidine
CID 117418768
3-[(3-chloro-5-fluorophenoxy)methyl]azetidine;hydrochloride
CID 171700439
3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]pyrrolidine;hydrochloride
CID 164888661
(3R)-3-[(4-ethoxyphenoxy)methyl]pyrrolidine
CID 86321325
(3R)-3-[(3,4-difluorophenoxy)methyl]pyrrolidine
CID 86317833
(3S)-3-[(4-bromo-2-propan-2-ylphenoxy)methyl]pyrrolidine
CID 86320109
(3R)-3-(phenoxymethyl)pyrrolidine
CID 26192487

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3-bromo-5-chlorophenoxy)methyl]pyrrolidine;hydrochloride?
The IUPAC name of (3S)-3-[(3-bromo-5-chlorophenoxy)methyl]pyrrolidine;hydrochloride (CID 166175564) is (3S)-3-[(3-bromo-5-chlorophenoxy)methyl]pyrrolidine;hydrochloride.
What is the SMILES notation for (3S)-3-[(3-bromo-5-chlorophenoxy)methyl]pyrrolidine;hydrochloride?
The canonical SMILES for (3S)-3-[(3-bromo-5-chlorophenoxy)methyl]pyrrolidine;hydrochloride is Cl.Clc1cc(Br)cc(OC[C@H]2CCNC2)c1.
What is the InChIKey of (3S)-3-[(3-bromo-5-chlorophenoxy)methyl]pyrrolidine;hydrochloride?
The InChIKey is RDKFDZUEKIOOTP-QRPNPIFTSA-N. The full InChI is InChI=1S/C11H13BrClNO.ClH/c12-9-3-10(13)5-11(4-9)15-7-8-1-2-14-6-8;/h3-5,8,14H,1-2,6-7H2;1H/t8-;/m0./s1.
What are the key properties of (3S)-3-[(3-bromo-5-chlorophenoxy)methyl]pyrrolidine;hydrochloride?
(3S)-3-[(3-bromo-5-chlorophenoxy)methyl]pyrrolidine;hydrochloride has a molecular weight of 327.05 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3-bromo-5-chlorophenoxy)methyl]pyrrolidine;hydrochloride is sourced from PubChem (CID 166175564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).