(2-bromo-3-methylphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone

C14H18BrNO2 — CID 113339336

IUPAC(2-bromo-3-methylphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCC(CO)CC2)c1Br
InChIInChI=1S/C14H18BrNO2/c1-10-3-2-4-12(13(10)15)14(18)16-7-5-11(9-17)6-8-16/h2-4,11,17H,5-9H2,1H3
InChIKeyLFKYJLMAJFBUEO-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.60
Rot. Bonds2

About (2-bromo-3-methylphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone

(2-bromo-3-methylphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 113339336) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is (2-bromo-3-methylphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-3-methylphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID113339336
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name(2-bromo-3-methylphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCC(CO)CC2)c1Br
InChIInChI=1S/C14H18BrNO2/c1-10-3-2-4-12(13(10)15)14(18)16-7-5-11(9-17)6-8-16/h2-4,11,17H,5-9H2,1H3
InChIKeyLFKYJLMAJFBUEO-UHFFFAOYSA-N
XLogP2.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

aziridin-1-yl-(2-bromo-3-methylphenyl)methanone
CID 131089589
(2-amino-3-methylphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 43133107
azepan-1-yl-(2-bromo-3-methylphenyl)methanone
CID 103852629
(2-bromo-3-methylphenyl)-[4-(1-chloroethyl)piperidin-1-yl]methanone
CID 107984073
(2-bromo-3-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 107982633
(2-bromo-3-methylphenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 103853932
(2-bromo-3-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 107983220
N-[1-(2-bromo-3-methylbenzoyl)piperidin-4-yl]methanesulfonamide
CID 103853007
(2-bromo-3-methylphenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 103855429
(2-bromo-3-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 107983905
(2-bromo-3-methylphenyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 107982520
(4-amino-3-methylpiperidin-1-yl)-(2-bromo-3-methylphenyl)methanone
CID 114023943

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-methylphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of (2-bromo-3-methylphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone (CID 113339336) is (2-bromo-3-methylphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-bromo-3-methylphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for (2-bromo-3-methylphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone is Cc1cccc(C(=O)N2CCC(CO)CC2)c1Br.
What is the InChIKey of (2-bromo-3-methylphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is LFKYJLMAJFBUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-10-3-2-4-12(13(10)15)14(18)16-7-5-11(9-17)6-8-16/h2-4,11,17H,5-9H2,1H3.
What are the key properties of (2-bromo-3-methylphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone?
(2-bromo-3-methylphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 312.21 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-methylphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 113339336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).