1-[(4-bromophenyl)methyl]-4-methylpiperidine-3,4-diol

C13H18BrNO2 — CID 69106342

IUPAC1-[(4-bromophenyl)methyl]-4-methylpiperidine-3,4-diol
SMILESCC1(O)CCN(Cc2ccc(Br)cc2)CC1O
InChIInChI=1S/C13H18BrNO2/c1-13(17)6-7-15(9-12(13)16)8-10-2-4-11(14)5-3-10/h2-5,12,16-17H,6-9H2,1H3
InChIKeyAKWRDBIMBVOCIA-UHFFFAOYSA-N
MW300.20 g/mol
LogP1.77
Rot. Bonds2

About 1-[(4-bromophenyl)methyl]-4-methylpiperidine-3,4-diol

1-[(4-bromophenyl)methyl]-4-methylpiperidine-3,4-diol (PubChem CID 69106342) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-4-methylpiperidine-3,4-diol.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-4-methylpiperidine-3,4-diol
PubChem CID69106342
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name1-[(4-bromophenyl)methyl]-4-methylpiperidine-3,4-diol
SMILESCC1(O)CCN(Cc2ccc(Br)cc2)CC1O
InChIInChI=1S/C13H18BrNO2/c1-13(17)6-7-15(9-12(13)16)8-10-2-4-11(14)5-3-10/h2-5,12,16-17H,6-9H2,1H3
InChIKeyAKWRDBIMBVOCIA-UHFFFAOYSA-N
XLogP1.77
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-1-benzyl-4-methylpiperidine-3,4-diol
CID 69059860
1-[(4-bromophenyl)methyl]-4,4-dimethylpiperidine
CID 58266760
(3S,4S)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-4-methylpiperidine-3,4-diol
CID 72891435
(3S)-1-[(4-bromophenyl)methyl]pyrrolidin-3-ol
CID 59424626
1,4,7,10-tetrakis[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 71732809
N-[1-[(4-bromophenyl)methyl]-4-methylpiperidin-4-yl]acetamide
CID 69106865
(3S,4S)-4-methyl-1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidine-3,4-diol
CID 72866844
(3R)-1-[(4-bromophenyl)methyl]pyrrolidin-3-amine
CID 53256327
(3R,4R)-1-[(4-fluorophenyl)methyl]-4-methyl-3-pyrrolidin-1-ylpiperidin-4-ol
CID 87053293
1-[(4-bromophenyl)methyl]-4-methoxy-4-(trifluoromethyl)piperidine
CID 171337755
1-[(4-bromophenyl)methyl]pyrrolidin-3-amine;dihydrochloride
CID 75994008
6-benzyl-6-azaspiro[2.5]octan-8-ol
CID 66783213

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-4-methylpiperidine-3,4-diol?
The IUPAC name of 1-[(4-bromophenyl)methyl]-4-methylpiperidine-3,4-diol (CID 69106342) is 1-[(4-bromophenyl)methyl]-4-methylpiperidine-3,4-diol.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-4-methylpiperidine-3,4-diol?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-4-methylpiperidine-3,4-diol is CC1(O)CCN(Cc2ccc(Br)cc2)CC1O.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-4-methylpiperidine-3,4-diol?
The InChIKey is AKWRDBIMBVOCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-13(17)6-7-15(9-12(13)16)8-10-2-4-11(14)5-3-10/h2-5,12,16-17H,6-9H2,1H3.
What are the key properties of 1-[(4-bromophenyl)methyl]-4-methylpiperidine-3,4-diol?
1-[(4-bromophenyl)methyl]-4-methylpiperidine-3,4-diol has a molecular weight of 300.20 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-4-methylpiperidine-3,4-diol is sourced from PubChem (CID 69106342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).