(3S)-3-[2-[(3-bromophenyl)methoxy]ethyl]piperidine

C14H20BrNO — CID 86321717

IUPAC(3S)-3-[2-[(3-bromophenyl)methoxy]ethyl]piperidine
SMILESBrc1cccc(COCC[C@@H]2CCCNC2)c1
InChIInChI=1S/C14H20BrNO/c15-14-5-1-3-13(9-14)11-17-8-6-12-4-2-7-16-10-12/h1,3,5,9,12,16H,2,4,6-8,10-11H2/t12-/m0/s1
InChIKeyYJRCONIZLTWSTK-LBPRGKRZSA-N
MW298.22 g/mol
LogP3.36
Rot. Bonds5

About (3S)-3-[2-[(3-bromophenyl)methoxy]ethyl]piperidine

(3S)-3-[2-[(3-bromophenyl)methoxy]ethyl]piperidine (PubChem CID 86321717) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is (3S)-3-[2-[(3-bromophenyl)methoxy]ethyl]piperidine.

Molecular Properties

Compound Name(3S)-3-[2-[(3-bromophenyl)methoxy]ethyl]piperidine
PubChem CID86321717
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name(3S)-3-[2-[(3-bromophenyl)methoxy]ethyl]piperidine
SMILESBrc1cccc(COCC[C@@H]2CCCNC2)c1
InChIInChI=1S/C14H20BrNO/c15-14-5-1-3-13(9-14)11-17-8-6-12-4-2-7-16-10-12/h1,3,5,9,12,16H,2,4,6-8,10-11H2/t12-/m0/s1
InChIKeyYJRCONIZLTWSTK-LBPRGKRZSA-N
XLogP3.36
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 ≤ 53.36
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

3-[2-[(3-bromophenyl)methoxy]ethyl]piperidine
CID 56830508
3-[2-[(3-bromophenyl)methoxy]ethyl]azetidine
CID 107391807
(3S)-3-(2-phenylmethoxyethyl)piperidine
CID 26192382
2-bromo-4-[2-[(3R)-piperidin-3-yl]ethoxymethyl]pyridine
CID 97178263
(3S)-3-[(3-bromophenyl)methoxymethyl]pyrrolidine
CID 86321723
(3S)-3-[2-[(4-iodophenyl)methoxy]ethyl]piperidine
CID 86321735
(3S)-3-[2-[(4-methylphenyl)methoxy]ethyl]piperidine
CID 86320853
3-[(3-bromophenyl)methoxy]piperidine
CID 53409415
3-[2-[(4-chloro-3-fluorophenyl)methoxy]ethyl]piperidine
CID 107882752
(3R)-3-[2-[(3,5-dimethoxyphenyl)methoxy]ethyl]piperidine
CID 86321802
2-bromo-4-(3-piperidin-3-ylpropoxymethyl)pyridine;hydrochloride
CID 71636545
3-[2-[3-(methoxymethyl)phenoxy]ethyl]piperidine
CID 63986374

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[(3-bromophenyl)methoxy]ethyl]piperidine?
The IUPAC name of (3S)-3-[2-[(3-bromophenyl)methoxy]ethyl]piperidine (CID 86321717) is (3S)-3-[2-[(3-bromophenyl)methoxy]ethyl]piperidine.
What is the SMILES notation for (3S)-3-[2-[(3-bromophenyl)methoxy]ethyl]piperidine?
The canonical SMILES for (3S)-3-[2-[(3-bromophenyl)methoxy]ethyl]piperidine is Brc1cccc(COCC[C@@H]2CCCNC2)c1.
What is the InChIKey of (3S)-3-[2-[(3-bromophenyl)methoxy]ethyl]piperidine?
The InChIKey is YJRCONIZLTWSTK-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20BrNO/c15-14-5-1-3-13(9-14)11-17-8-6-12-4-2-7-16-10-12/h1,3,5,9,12,16H,2,4,6-8,10-11H2/t12-/m0/s1.
What are the key properties of (3S)-3-[2-[(3-bromophenyl)methoxy]ethyl]piperidine?
(3S)-3-[2-[(3-bromophenyl)methoxy]ethyl]piperidine has a molecular weight of 298.22 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[(3-bromophenyl)methoxy]ethyl]piperidine is sourced from PubChem (CID 86321717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).