2-(4-bromophenyl)-1-[2-(methylaminomethyl)piperidin-1-yl]ethanone

C15H21BrN2O — CID 63249383

IUPAC2-(4-bromophenyl)-1-[2-(methylaminomethyl)piperidin-1-yl]ethanone
SMILESCNCC1CCCCN1C(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C15H21BrN2O/c1-17-11-14-4-2-3-9-18(14)15(19)10-12-5-7-13(16)8-6-12/h5-8,14,17H,2-4,9-11H2,1H3
InChIKeyNSJSTKLDKGLBBN-UHFFFAOYSA-N
MW325.25 g/mol
LogP2.59
Rot. Bonds4

About 2-(4-bromophenyl)-1-[2-(methylaminomethyl)piperidin-1-yl]ethanone

2-(4-bromophenyl)-1-[2-(methylaminomethyl)piperidin-1-yl]ethanone (PubChem CID 63249383) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-[2-(methylaminomethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-[2-(methylaminomethyl)piperidin-1-yl]ethanone
PubChem CID63249383
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC Name2-(4-bromophenyl)-1-[2-(methylaminomethyl)piperidin-1-yl]ethanone
SMILESCNCC1CCCCN1C(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C15H21BrN2O/c1-17-11-14-4-2-3-9-18(14)15(19)10-12-5-7-13(16)8-6-12/h5-8,14,17H,2-4,9-11H2,1H3
InChIKeyNSJSTKLDKGLBBN-UHFFFAOYSA-N
XLogP2.59
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119650430
1-[2-(bromomethyl)piperidin-1-yl]-2-(4-bromophenyl)ethanone
CID 80659749
3-(4-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119651279
2-(3-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 81485186
2-(3-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119650673
3-amino-N-[[1-[2-(4-bromophenyl)acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120578254
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-nitrophenyl)ethanone
CID 81483957
2-[(4-bromophenyl)methylsulfonyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119651498
2-(4-bromophenyl)-1-[2-(chloromethyl)pyrrolidin-1-yl]ethanone
CID 55186103
2-(3,4-dimethylphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 81484044
[(2R)-1-[2-(4-methylphenyl)acetyl]piperidin-2-yl]methylurea
CID 95298468
N-[[1-[2-(4-methylphenyl)acetyl]piperidin-2-yl]methyl]methanesulfonamide
CID 43073346

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-[2-(methylaminomethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-bromophenyl)-1-[2-(methylaminomethyl)piperidin-1-yl]ethanone (CID 63249383) is 2-(4-bromophenyl)-1-[2-(methylaminomethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromophenyl)-1-[2-(methylaminomethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-bromophenyl)-1-[2-(methylaminomethyl)piperidin-1-yl]ethanone is CNCC1CCCCN1C(=O)Cc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-1-[2-(methylaminomethyl)piperidin-1-yl]ethanone?
The InChIKey is NSJSTKLDKGLBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O/c1-17-11-14-4-2-3-9-18(14)15(19)10-12-5-7-13(16)8-6-12/h5-8,14,17H,2-4,9-11H2,1H3.
What are the key properties of 2-(4-bromophenyl)-1-[2-(methylaminomethyl)piperidin-1-yl]ethanone?
2-(4-bromophenyl)-1-[2-(methylaminomethyl)piperidin-1-yl]ethanone has a molecular weight of 325.25 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-[2-(methylaminomethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 63249383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).