(1S)-1-[(3S)-1-[2-(2-bromophenoxy)ethyl]piperidin-3-yl]ethanol

C15H22BrNO2 — CID 97160833

IUPAC(1S)-1-[(3S)-1-[2-(2-bromophenoxy)ethyl]piperidin-3-yl]ethanol
SMILESC[C@H](O)[C@H]1CCCN(CCOc2ccccc2Br)C1
InChIInChI=1S/C15H22BrNO2/c1-12(18)13-5-4-8-17(11-13)9-10-19-15-7-3-2-6-14(15)16/h2-3,6-7,12-13,18H,4-5,8-11H2,1H3/t12-,13-/m0/s1
InChIKeyHEAMQJPTMYQEJN-STQMWFEESA-N
MW328.25 g/mol
LogP2.92
Rot. Bonds5

About (1S)-1-[(3S)-1-[2-(2-bromophenoxy)ethyl]piperidin-3-yl]ethanol

(1S)-1-[(3S)-1-[2-(2-bromophenoxy)ethyl]piperidin-3-yl]ethanol (PubChem CID 97160833) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is (1S)-1-[(3S)-1-[2-(2-bromophenoxy)ethyl]piperidin-3-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[(3S)-1-[2-(2-bromophenoxy)ethyl]piperidin-3-yl]ethanol
PubChem CID97160833
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Name(1S)-1-[(3S)-1-[2-(2-bromophenoxy)ethyl]piperidin-3-yl]ethanol
SMILESC[C@H](O)[C@H]1CCCN(CCOc2ccccc2Br)C1
InChIInChI=1S/C15H22BrNO2/c1-12(18)13-5-4-8-17(11-13)9-10-19-15-7-3-2-6-14(15)16/h2-3,6-7,12-13,18H,4-5,8-11H2,1H3/t12-,13-/m0/s1
InChIKeyHEAMQJPTMYQEJN-STQMWFEESA-N
XLogP2.92
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3S)-1-[2-(2-bromophenoxy)ethyl]piperidin-3-yl]acetamide
CID 97159907
1-[1-(2-methoxyethyl)piperidin-3-yl]ethanol
CID 174389909
1-[1-[3-(2-methylphenoxy)propyl]pyrrolidin-3-yl]ethanol
CID 110020455
1-[1-[2-(2-methylphenoxy)ethyl]piperidin-4-yl]ethanol
CID 103658614
3-methyl-1-[2-(2-propan-2-yloxyphenoxy)ethyl]piperidine;oxalic acid
CID 2934743
1-methyl-4-[2-[2-[[(3R)-3-propan-2-ylpiperidin-1-yl]methyl]phenoxy]ethyl]piperazine
CID 99930492
(1R)-1-[(3R)-1-propylpiperidin-3-yl]ethanol
CID 51697339
1-[3-(2-bromophenoxy)propyl]azepane
CID 2195329
1-[2-[2-(2-bromophenoxy)ethoxy]ethyl]piperidine
CID 31196285
(3R)-1-[2-(2-chlorophenoxy)ethyl]piperidin-3-amine
CID 102977398
[1-[2-(2-methylphenoxy)ethyl]piperidin-3-yl]methanol
CID 60645197
(3R)-1-[2-[2-[(2R)-butan-2-yl]phenoxy]ethyl]-3-methylpiperidine
CID 6544925

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3S)-1-[2-(2-bromophenoxy)ethyl]piperidin-3-yl]ethanol?
The IUPAC name of (1S)-1-[(3S)-1-[2-(2-bromophenoxy)ethyl]piperidin-3-yl]ethanol (CID 97160833) is (1S)-1-[(3S)-1-[2-(2-bromophenoxy)ethyl]piperidin-3-yl]ethanol.
What is the SMILES notation for (1S)-1-[(3S)-1-[2-(2-bromophenoxy)ethyl]piperidin-3-yl]ethanol?
The canonical SMILES for (1S)-1-[(3S)-1-[2-(2-bromophenoxy)ethyl]piperidin-3-yl]ethanol is C[C@H](O)[C@H]1CCCN(CCOc2ccccc2Br)C1.
What is the InChIKey of (1S)-1-[(3S)-1-[2-(2-bromophenoxy)ethyl]piperidin-3-yl]ethanol?
The InChIKey is HEAMQJPTMYQEJN-STQMWFEESA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-12(18)13-5-4-8-17(11-13)9-10-19-15-7-3-2-6-14(15)16/h2-3,6-7,12-13,18H,4-5,8-11H2,1H3/t12-,13-/m0/s1.
What are the key properties of (1S)-1-[(3S)-1-[2-(2-bromophenoxy)ethyl]piperidin-3-yl]ethanol?
(1S)-1-[(3S)-1-[2-(2-bromophenoxy)ethyl]piperidin-3-yl]ethanol has a molecular weight of 328.25 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3S)-1-[2-(2-bromophenoxy)ethyl]piperidin-3-yl]ethanol is sourced from PubChem (CID 97160833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).