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

C16H23BrN2O2 — CID 119397803

IUPAC2-(3-bromophenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
SMILESCNCC1CCCN(C(=O)C(C)Oc2cccc(Br)c2)C1
InChIInChI=1S/C16H23BrN2O2/c1-12(21-15-7-3-6-14(17)9-15)16(20)19-8-4-5-13(11-19)10-18-2/h3,6-7,9,12-13,18H,4-5,8,10-11H2,1-2H3
InChIKeyZKWKHJQTMHJFML-UHFFFAOYSA-N
MW355.28 g/mol
LogP2.67
Rot. Bonds5

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

2-(3-bromophenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one (PubChem CID 119397803) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 2-(3-bromophenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(3-bromophenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
PubChem CID119397803
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name2-(3-bromophenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
SMILESCNCC1CCCN(C(=O)C(C)Oc2cccc(Br)c2)C1
InChIInChI=1S/C16H23BrN2O2/c1-12(21-15-7-3-6-14(17)9-15)16(20)19-8-4-5-13(11-19)10-18-2/h3,6-7,9,12-13,18H,4-5,8,10-11H2,1-2H3
InChIKeyZKWKHJQTMHJFML-UHFFFAOYSA-N
XLogP2.67
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(methylaminomethyl)piperidin-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 119397025
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(4-phenylphenoxy)propan-1-one
CID 119398780
(2R)-2-(4-bromophenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 124613300
2-(4-tert-butylphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119395820
2-(3-bromophenoxy)-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 71998567
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(4-methylsulfanylphenoxy)propan-1-one
CID 119395779
2-(3-fluorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119539612
(2S)-2-(2-bromo-4-fluorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 124686246
2-(3-bromophenoxy)-1-[4-(methylamino)piperidin-1-yl]propan-1-one
CID 119562871
2-(2-chlorophenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119396508
1-[3-(2-chloroethyl)piperidin-1-yl]-2-(3-chlorophenoxy)propan-1-one
CID 63395750
1-[3-(aminomethyl)piperidin-1-yl]-2-(3-chlorophenoxy)propan-1-one;hydrochloride
CID 119464933

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 2-(3-bromophenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one (CID 119397803) is 2-(3-bromophenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(3-bromophenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-(3-bromophenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one is CNCC1CCCN(C(=O)C(C)Oc2cccc(Br)c2)C1.
What is the InChIKey of 2-(3-bromophenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one?
The InChIKey is ZKWKHJQTMHJFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-12(21-15-7-3-6-14(17)9-15)16(20)19-8-4-5-13(11-19)10-18-2/h3,6-7,9,12-13,18H,4-5,8,10-11H2,1-2H3.
What are the key properties of 2-(3-bromophenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one?
2-(3-bromophenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one has a molecular weight of 355.28 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 119397803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).