4-(3-bromophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride

C17H26BrClN2O2 — CID 119544947

IUPAC4-(3-bromophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
SMILESCNCC1CCN(C(=O)CCCOc2cccc(Br)c2)CC1.Cl
InChIInChI=1S/C17H25BrN2O2.ClH/c1-19-13-14-7-9-20(10-8-14)17(21)6-3-11-22-16-5-2-4-15(18)12-16;/h2,4-5,12,14,19H,3,6-11,13H2,1H3;1H
InChIKeyNYYPEYOFFMDDIV-UHFFFAOYSA-N
MW405.76 g/mol
LogP3.49
Rot. Bonds7

About 4-(3-bromophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride

4-(3-bromophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride (PubChem CID 119544947) has the molecular formula C17H26BrClN2O2 and a molecular weight of 405.76 g/mol. Its IUPAC name is 4-(3-bromophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name4-(3-bromophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
PubChem CID119544947
Molecular FormulaC17H26BrClN2O2
Molecular Weight405.76 g/mol
Exact Mass404.09
IUPAC Name4-(3-bromophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
SMILESCNCC1CCN(C(=O)CCCOc2cccc(Br)c2)CC1.Cl
InChIInChI=1S/C17H25BrN2O2.ClH/c1-19-13-14-7-9-20(10-8-14)17(21)6-3-11-22-16-5-2-4-15(18)12-16;/h2,4-5,12,14,19H,3,6-11,13H2,1H3;1H
InChIKeyNYYPEYOFFMDDIV-UHFFFAOYSA-N
XLogP3.49
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.76
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-bromophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119539674
4-(3-bromophenoxy)-1-pyrrolidin-1-ylbutan-1-one
CID 112760327
3-(3-bromophenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one
CID 119622818
4-(3-bromophenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one
CID 112760030
4-(3,4-dimethylphenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 124613384
1-[3-(3-bromophenoxy)propanoyl]piperidine-4-carboxylic acid
CID 43238981
4-(3-acetylphenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one
CID 119647391
1-(4-benzoylpiperazin-1-yl)-4-(3-bromophenoxy)butan-1-one
CID 112792150
3-(3-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 60629350
3-(3,5-dimethylphenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119545622
4-(3-fluorophenoxy)-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119563084
3-(3-bromophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119540605

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of 4-(3-bromophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride (CID 119544947) is 4-(3-bromophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 4-(3-bromophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for 4-(3-bromophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride is CNCC1CCN(C(=O)CCCOc2cccc(Br)c2)CC1.Cl.
What is the InChIKey of 4-(3-bromophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride?
The InChIKey is NYYPEYOFFMDDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O2.ClH/c1-19-13-14-7-9-20(10-8-14)17(21)6-3-11-22-16-5-2-4-15(18)12-16;/h2,4-5,12,14,19H,3,6-11,13H2,1H3;1H.
What are the key properties of 4-(3-bromophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride?
4-(3-bromophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride has a molecular weight of 405.76 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 119544947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).