(2S)-1-[2-(2-bromophenoxy)ethoxy]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol

C18H28BrNO3 — CID 7424701

IUPAC(2S)-1-[2-(2-bromophenoxy)ethoxy]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol
SMILESC[C@H]1C[C@H](C)CN(C[C@H](O)COCCOc2ccccc2Br)C1
InChIInChI=1S/C18H28BrNO3/c1-14-9-15(2)11-20(10-14)12-16(21)13-22-7-8-23-18-6-4-3-5-17(18)19/h3-6,14-16,21H,7-13H2,1-2H3/t14-,15-,16-/m0/s1
InChIKeyVMUMPMNLXWFPPX-JYJNAYRXSA-N
MW386.33 g/mol
LogP3.18
Rot. Bonds8

About (2S)-1-[2-(2-bromophenoxy)ethoxy]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol

(2S)-1-[2-(2-bromophenoxy)ethoxy]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol (PubChem CID 7424701) has the molecular formula C18H28BrNO3 and a molecular weight of 386.33 g/mol. Its IUPAC name is (2S)-1-[2-(2-bromophenoxy)ethoxy]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-(2-bromophenoxy)ethoxy]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol
PubChem CID7424701
Molecular FormulaC18H28BrNO3
Molecular Weight386.33 g/mol
Exact Mass385.13
IUPAC Name(2S)-1-[2-(2-bromophenoxy)ethoxy]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol
SMILESC[C@H]1C[C@H](C)CN(C[C@H](O)COCCOc2ccccc2Br)C1
InChIInChI=1S/C18H28BrNO3/c1-14-9-15(2)11-20(10-14)12-16(21)13-22-7-8-23-18-6-4-3-5-17(18)19/h3-6,14-16,21H,7-13H2,1-2H3/t14-,15-,16-/m0/s1
InChIKeyVMUMPMNLXWFPPX-JYJNAYRXSA-N
XLogP3.18
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-1-[2-(2-bromophenoxy)ethoxy]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol 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

(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenoxy)ethoxy]propan-2-ol
CID 100802808
(2R)-1-[2-(2,4-ditert-butylphenoxy)ethoxy]-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 100798495
(2S)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 51422962
(2S)-1-[2-(3,4-dimethylphenoxy)ethoxy]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 7424644
(2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-(2-fluorophenoxy)propan-2-ol
CID 27044185
1-(2-bromophenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 4085306
(2R)-1-(4-bromophenoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 42559881
(2S)-1-[2-(2-bromophenoxy)ethoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 30837239
1-(3,5-dimethylpiperidin-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 4914511
(3R,5S)-1-[2-[2-(2-ethoxyphenoxy)ethoxy]ethyl]-3,5-dimethylpiperidine
CID 2300152
(2R)-1-(2-bromophenoxy)-3-piperidin-1-ylpropan-2-ol
CID 808358
1-(2-bromophenoxy)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride
CID 2914509

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(2-bromophenoxy)ethoxy]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[2-(2-bromophenoxy)ethoxy]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol (CID 7424701) is (2S)-1-[2-(2-bromophenoxy)ethoxy]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[2-(2-bromophenoxy)ethoxy]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[2-(2-bromophenoxy)ethoxy]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol is C[C@H]1C[C@H](C)CN(C[C@H](O)COCCOc2ccccc2Br)C1.
What is the InChIKey of (2S)-1-[2-(2-bromophenoxy)ethoxy]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol?
The InChIKey is VMUMPMNLXWFPPX-JYJNAYRXSA-N. The full InChI is InChI=1S/C18H28BrNO3/c1-14-9-15(2)11-20(10-14)12-16(21)13-22-7-8-23-18-6-4-3-5-17(18)19/h3-6,14-16,21H,7-13H2,1-2H3/t14-,15-,16-/m0/s1.
What are the key properties of (2S)-1-[2-(2-bromophenoxy)ethoxy]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol?
(2S)-1-[2-(2-bromophenoxy)ethoxy]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol has a molecular weight of 386.33 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(2-bromophenoxy)ethoxy]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol is sourced from PubChem (CID 7424701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).