(3S)-3-[(3-bromo-4-methoxyphenyl)methoxy]piperidine

C13H18BrNO2 — CID 66245010

IUPAC(3S)-3-[(3-bromo-4-methoxyphenyl)methoxy]piperidine
SMILESCOc1ccc(CO[C@H]2CCCNC2)cc1Br
InChIInChI=1S/C13H18BrNO2/c1-16-13-5-4-10(7-12(13)14)9-17-11-3-2-6-15-8-11/h4-5,7,11,15H,2-3,6,8-9H2,1H3/t11-/m0/s1
InChIKeyHVFPILHBTUONEU-NSHDSACASA-N
MW300.20 g/mol
LogP2.73
Rot. Bonds4

About (3S)-3-[(3-bromo-4-methoxyphenyl)methoxy]piperidine

(3S)-3-[(3-bromo-4-methoxyphenyl)methoxy]piperidine (PubChem CID 66245010) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is (3S)-3-[(3-bromo-4-methoxyphenyl)methoxy]piperidine.

Molecular Properties

Compound Name(3S)-3-[(3-bromo-4-methoxyphenyl)methoxy]piperidine
PubChem CID66245010
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name(3S)-3-[(3-bromo-4-methoxyphenyl)methoxy]piperidine
SMILESCOc1ccc(CO[C@H]2CCCNC2)cc1Br
InChIInChI=1S/C13H18BrNO2/c1-16-13-5-4-10(7-12(13)14)9-17-11-3-2-6-15-8-11/h4-5,7,11,15H,2-3,6,8-9H2,1H3/t11-/m0/s1
InChIKeyHVFPILHBTUONEU-NSHDSACASA-N
XLogP2.73
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-[(3-fluoro-4-methoxyphenyl)methoxy]piperidine
CID 66247179
3-[(3-bromophenyl)methoxy]piperidine
CID 53409415
1-(3-bromo-4-methoxyphenyl)-3-piperidin-3-ylpropan-2-one
CID 116564329
4-[(3-bromo-4-methoxyphenyl)methoxy]cyclohexane-1-carboxylic acid
CID 114451056
2-bromo-4-[[(3R)-piperidin-3-yl]oxymethyl]pyridine;hydrochloride
CID 71636519
N-[(3-bromo-4-methoxyphenyl)methyl]-2-piperidin-3-ylethanamine
CID 115211362
N-[(3-bromo-4-methoxyphenyl)methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine
CID 106624874
(3R)-3-[(4-propan-2-ylphenyl)methoxy]piperidine
CID 86322666
N-[(3-bromo-4-methoxyphenyl)methyl]-N-(piperidin-3-ylmethyl)propan-1-amine
CID 106625257
3-[(3-bromo-4-methoxyphenyl)methyl]azetidine
CID 79452527
3-[(3-bromo-4-methylphenyl)methoxy]azetidine
CID 131054196
2-fluoro-5-[[(3S)-piperidin-3-yl]oxymethyl]benzonitrile
CID 114012459

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3-bromo-4-methoxyphenyl)methoxy]piperidine?
The IUPAC name of (3S)-3-[(3-bromo-4-methoxyphenyl)methoxy]piperidine (CID 66245010) is (3S)-3-[(3-bromo-4-methoxyphenyl)methoxy]piperidine.
What is the SMILES notation for (3S)-3-[(3-bromo-4-methoxyphenyl)methoxy]piperidine?
The canonical SMILES for (3S)-3-[(3-bromo-4-methoxyphenyl)methoxy]piperidine is COc1ccc(CO[C@H]2CCCNC2)cc1Br.
What is the InChIKey of (3S)-3-[(3-bromo-4-methoxyphenyl)methoxy]piperidine?
The InChIKey is HVFPILHBTUONEU-NSHDSACASA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-16-13-5-4-10(7-12(13)14)9-17-11-3-2-6-15-8-11/h4-5,7,11,15H,2-3,6,8-9H2,1H3/t11-/m0/s1.
What are the key properties of (3S)-3-[(3-bromo-4-methoxyphenyl)methoxy]piperidine?
(3S)-3-[(3-bromo-4-methoxyphenyl)methoxy]piperidine has a molecular weight of 300.20 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3-bromo-4-methoxyphenyl)methoxy]piperidine is sourced from PubChem (CID 66245010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).