3-(2-bromophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride

C16H24BrClN2O2 — CID 119542780

IUPAC3-(2-bromophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
SMILESCNCC1CCN(C(=O)CCOc2ccccc2Br)CC1.Cl
InChIInChI=1S/C16H23BrN2O2.ClH/c1-18-12-13-6-9-19(10-7-13)16(20)8-11-21-15-5-3-2-4-14(15)17;/h2-5,13,18H,6-12H2,1H3;1H
InChIKeyROACXDUQUSHOKA-UHFFFAOYSA-N
MW391.74 g/mol
LogP3.10
Rot. Bonds6

About 3-(2-bromophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride

3-(2-bromophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride (PubChem CID 119542780) has the molecular formula C16H24BrClN2O2 and a molecular weight of 391.74 g/mol. Its IUPAC name is 3-(2-bromophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-(2-bromophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
PubChem CID119542780
Molecular FormulaC16H24BrClN2O2
Molecular Weight391.74 g/mol
Exact Mass390.07
IUPAC Name3-(2-bromophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
SMILESCNCC1CCN(C(=O)CCOc2ccccc2Br)CC1.Cl
InChIInChI=1S/C16H23BrN2O2.ClH/c1-18-12-13-6-9-19(10-7-13)16(20)8-11-21-15-5-3-2-4-14(15)17;/h2-5,13,18H,6-12H2,1H3;1H
InChIKeyROACXDUQUSHOKA-UHFFFAOYSA-N
XLogP3.10
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.74
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-bromophenoxy)-1-[4-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119559885
1-(4-aminopiperidin-1-yl)-3-(2-bromophenoxy)propan-1-one
CID 119372982
3-(2-chlorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119539606
4-(2-bromophenoxy)-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119562734
3-(2,3-dimethylphenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 124613323
3-(3-bromophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119539674
3-(3,5-dimethylphenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119545622
4-(3-bromophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119544947
1-[3-(methylaminomethyl)piperidin-1-yl]-3-(2-phenylphenoxy)propan-1-one;hydrochloride
CID 119397554
3-(2-chloro-4-fluorophenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 124612980
3-(2-aminophenoxy)-1-(4-propylpiperidin-1-yl)propan-1-one
CID 62199061
1-[4-(methylaminomethyl)piperidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride
CID 119545847

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of 3-(2-bromophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride (CID 119542780) is 3-(2-bromophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 3-(2-bromophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for 3-(2-bromophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride is CNCC1CCN(C(=O)CCOc2ccccc2Br)CC1.Cl.
What is the InChIKey of 3-(2-bromophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride?
The InChIKey is ROACXDUQUSHOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2.ClH/c1-18-12-13-6-9-19(10-7-13)16(20)8-11-21-15-5-3-2-4-14(15)17;/h2-5,13,18H,6-12H2,1H3;1H.
What are the key properties of 3-(2-bromophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride?
3-(2-bromophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride has a molecular weight of 391.74 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 119542780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).