1-[(3-bromophenyl)methyl]-3-ethylpiperidin-4-one

C14H18BrNO — CID 114508762

IUPAC1-[(3-bromophenyl)methyl]-3-ethylpiperidin-4-one
SMILESCCC1CN(Cc2cccc(Br)c2)CCC1=O
InChIInChI=1S/C14H18BrNO/c1-2-12-10-16(7-6-14(12)17)9-11-4-3-5-13(15)8-11/h3-5,8,12H,2,6-7,9-10H2,1H3
InChIKeyAFJSFGZUVJZRLT-UHFFFAOYSA-N
MW296.21 g/mol
LogP3.25
Rot. Bonds3

About 1-[(3-bromophenyl)methyl]-3-ethylpiperidin-4-one

1-[(3-bromophenyl)methyl]-3-ethylpiperidin-4-one (PubChem CID 114508762) has the molecular formula C14H18BrNO and a molecular weight of 296.21 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3-ethylpiperidin-4-one.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3-ethylpiperidin-4-one
PubChem CID114508762
Molecular FormulaC14H18BrNO
Molecular Weight296.21 g/mol
Exact Mass295.06
IUPAC Name1-[(3-bromophenyl)methyl]-3-ethylpiperidin-4-one
SMILESCCC1CN(Cc2cccc(Br)c2)CCC1=O
InChIInChI=1S/C14H18BrNO/c1-2-12-10-16(7-6-14(12)17)9-11-4-3-5-13(15)8-11/h3-5,8,12H,2,6-7,9-10H2,1H3
InChIKeyAFJSFGZUVJZRLT-UHFFFAOYSA-N
XLogP3.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-bromo-2-fluorophenyl)methyl]-3-ethylpiperidin-4-one
CID 114508933
4-[(3-bromophenyl)methyl]-2-ethylthiomorpholine
CID 115666563
3-ethyl-1-(thiophen-3-ylmethyl)piperidin-4-one
CID 114509019
3-ethyl-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-one
CID 114508804
1-[(3-bromophenyl)methyl]-3-chloropyrrolidine
CID 63387822
(3S)-1-[(3-bromophenyl)methyl]-3-methoxypyrrolidine
CID 172647705
1-[(3-bromophenyl)methyl]-3-methyl-1,4-diazepane
CID 64859026
(2S)-4-[(3-bromophenyl)methyl]-2-methyl-1-methylsulfonylpiperazine
CID 169409860
1-[(3-bromophenyl)methyl]-3-methoxyazetidine
CID 130548246
(2S,6R)-4-[(3-bromophenyl)methyl]-2,6-dimethylmorpholine
CID 779466
1-[(4-chloro-2-fluorophenyl)methyl]-3-ethylpiperidin-4-one
CID 114849233
7-[(3-bromophenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865271

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-3-ethylpiperidin-4-one?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3-ethylpiperidin-4-one (CID 114508762) is 1-[(3-bromophenyl)methyl]-3-ethylpiperidin-4-one.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3-ethylpiperidin-4-one?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3-ethylpiperidin-4-one is CCC1CN(Cc2cccc(Br)c2)CCC1=O.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3-ethylpiperidin-4-one?
The InChIKey is AFJSFGZUVJZRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO/c1-2-12-10-16(7-6-14(12)17)9-11-4-3-5-13(15)8-11/h3-5,8,12H,2,6-7,9-10H2,1H3.
What are the key properties of 1-[(3-bromophenyl)methyl]-3-ethylpiperidin-4-one?
1-[(3-bromophenyl)methyl]-3-ethylpiperidin-4-one has a molecular weight of 296.21 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-3-ethylpiperidin-4-one is sourced from PubChem (CID 114508762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).