(3-bromo-5-methylphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone

C14H18BrNO2 — CID 113463392

IUPAC(3-bromo-5-methylphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
SMILESCc1cc(Br)cc(C(=O)N2CCCC(C)(O)C2)c1
InChIInChI=1S/C14H18BrNO2/c1-10-6-11(8-12(15)7-10)13(17)16-5-3-4-14(2,18)9-16/h6-8,18H,3-5,9H2,1-2H3
InChIKeySHHKTRCZEGEHSI-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.74
Rot. Bonds1

About (3-bromo-5-methylphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone

(3-bromo-5-methylphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone (PubChem CID 113463392) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is (3-bromo-5-methylphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(3-bromo-5-methylphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
PubChem CID113463392
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name(3-bromo-5-methylphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
SMILESCc1cc(Br)cc(C(=O)N2CCCC(C)(O)C2)c1
InChIInChI=1S/C14H18BrNO2/c1-10-6-11(8-12(15)7-10)13(17)16-5-3-4-14(2,18)9-16/h6-8,18H,3-5,9H2,1-2H3
InChIKeySHHKTRCZEGEHSI-UHFFFAOYSA-N
XLogP2.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-(3-bromo-5-methylbenzoyl)-3-hydroxypiperidine-3-carboxamide
CID 100652020
(3,5-dimethylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 113249178
(3-bromophenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 115875011
(5-bromo-3-pyridinyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 113344085
(3-hydroxy-3-methylpiperidin-1-yl)-(4-methylphenyl)methanone
CID 115875217
(3,5-dimethoxy-4-methylphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 115875036
(3-bromo-5-methylphenyl)-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)methanone
CID 99631542
(3-bromo-5-fluorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107405959
(3-hydroxy-3-methylpiperidin-1-yl)-(4-sulfanylphenyl)methanone
CID 107036053
(3,5-dibromophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107470761
(3-chloro-5-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406073
(3,4-dihydroxyphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 103958250

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-methylphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone?
The IUPAC name of (3-bromo-5-methylphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone (CID 113463392) is (3-bromo-5-methylphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (3-bromo-5-methylphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone?
The canonical SMILES for (3-bromo-5-methylphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone is Cc1cc(Br)cc(C(=O)N2CCCC(C)(O)C2)c1.
What is the InChIKey of (3-bromo-5-methylphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone?
The InChIKey is SHHKTRCZEGEHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-10-6-11(8-12(15)7-10)13(17)16-5-3-4-14(2,18)9-16/h6-8,18H,3-5,9H2,1-2H3.
What are the key properties of (3-bromo-5-methylphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone?
(3-bromo-5-methylphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone has a molecular weight of 312.21 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-methylphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 113463392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).