1-(4-bromophenyl)-3-(3-methylpiperidin-1-yl)propan-1-one

C15H20BrNO — CID 2978553

IUPAC1-(4-bromophenyl)-3-(3-methylpiperidin-1-yl)propan-1-one
SMILESCC1CCCN(CCC(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C15H20BrNO/c1-12-3-2-9-17(11-12)10-8-15(18)13-4-6-14(16)7-5-13/h4-7,12H,2-3,8-11H2,1H3
InChIKeyLTVWWXITZWRJJV-UHFFFAOYSA-N
MW310.23 g/mol
LogP3.75
Rot. Bonds4

About 1-(4-bromophenyl)-3-(3-methylpiperidin-1-yl)propan-1-one

1-(4-bromophenyl)-3-(3-methylpiperidin-1-yl)propan-1-one (PubChem CID 2978553) has the molecular formula C15H20BrNO and a molecular weight of 310.23 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(3-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(3-methylpiperidin-1-yl)propan-1-one
PubChem CID2978553
Molecular FormulaC15H20BrNO
Molecular Weight310.23 g/mol
Exact Mass309.07
IUPAC Name1-(4-bromophenyl)-3-(3-methylpiperidin-1-yl)propan-1-one
SMILESCC1CCCN(CCC(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C15H20BrNO/c1-12-3-2-9-17(11-12)10-8-15(18)13-4-6-14(16)7-5-13/h4-7,12H,2-3,8-11H2,1H3
InChIKeyLTVWWXITZWRJJV-UHFFFAOYSA-N
XLogP3.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(3-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of 1-(4-bromophenyl)-3-(3-methylpiperidin-1-yl)propan-1-one (CID 2978553) is 1-(4-bromophenyl)-3-(3-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-(3-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-3-(3-methylpiperidin-1-yl)propan-1-one is CC1CCCN(CCC(=O)c2ccc(Br)cc2)C1.
What is the InChIKey of 1-(4-bromophenyl)-3-(3-methylpiperidin-1-yl)propan-1-one?
The InChIKey is LTVWWXITZWRJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO/c1-12-3-2-9-17(11-12)10-8-15(18)13-4-6-14(16)7-5-13/h4-7,12H,2-3,8-11H2,1H3.
What are the key properties of 1-(4-bromophenyl)-3-(3-methylpiperidin-1-yl)propan-1-one?
1-(4-bromophenyl)-3-(3-methylpiperidin-1-yl)propan-1-one has a molecular weight of 310.23 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(3-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 2978553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).