2-[(3-bromophenyl)methyl]-4-methyl-1-[4-(methylamino)piperidin-1-yl]pentan-1-one;hydrochloride

C19H30BrClN2O — CID 119560165

IUPAC2-[(3-bromophenyl)methyl]-4-methyl-1-[4-(methylamino)piperidin-1-yl]pentan-1-one;hydrochloride
SMILESCNC1CCN(C(=O)C(Cc2cccc(Br)c2)CC(C)C)CC1.Cl
InChIInChI=1S/C19H29BrN2O.ClH/c1-14(2)11-16(12-15-5-4-6-17(20)13-15)19(23)22-9-7-18(21-3)8-10-22;/h4-6,13-14,16,18,21H,7-12H2,1-3H3;1H
InChIKeyWFWALKKVULUSBR-UHFFFAOYSA-N
MW417.82 g/mol
LogP4.29
Rot. Bonds6

About 2-[(3-bromophenyl)methyl]-4-methyl-1-[4-(methylamino)piperidin-1-yl]pentan-1-one;hydrochloride

2-[(3-bromophenyl)methyl]-4-methyl-1-[4-(methylamino)piperidin-1-yl]pentan-1-one;hydrochloride (PubChem CID 119560165) has the molecular formula C19H30BrClN2O and a molecular weight of 417.82 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-4-methyl-1-[4-(methylamino)piperidin-1-yl]pentan-1-one;hydrochloride.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-4-methyl-1-[4-(methylamino)piperidin-1-yl]pentan-1-one;hydrochloride
PubChem CID119560165
Molecular FormulaC19H30BrClN2O
Molecular Weight417.82 g/mol
Exact Mass416.12
IUPAC Name2-[(3-bromophenyl)methyl]-4-methyl-1-[4-(methylamino)piperidin-1-yl]pentan-1-one;hydrochloride
SMILESCNC1CCN(C(=O)C(Cc2cccc(Br)c2)CC(C)C)CC1.Cl
InChIInChI=1S/C19H29BrN2O.ClH/c1-14(2)11-16(12-15-5-4-6-17(20)13-15)19(23)22-9-7-18(21-3)8-10-22;/h4-6,13-14,16,18,21H,7-12H2,1-3H3;1H
InChIKeyWFWALKKVULUSBR-UHFFFAOYSA-N
XLogP4.29
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.82
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(3-bromophenyl)methyl]-4-methyl-1-[4-(methylamino)piperidin-1-yl]pentan-1-one;hydrochloride with MolForge

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Related Compounds

2-[(3-bromophenyl)methyl]-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-methylpentan-1-one;hydrochloride
CID 119635361
2-[(3-bromophenyl)methyl]-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-methylpentan-1-one
CID 119635362
2-[(3-bromophenyl)methyl]-1-(1,4-diazepan-1-yl)-4-methylpentan-1-one;hydrochloride
CID 119414571
2-[(3-bromophenyl)methyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119647862
2-(3-bromophenoxy)-1-[4-(methylamino)piperidin-1-yl]propan-1-one
CID 119562871
1-(4-aminopiperidin-1-yl)-2-[(3-bromophenyl)methyl]-4-methoxybutan-1-one
CID 119375894
2-(3-bromophenyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119623852
2-[(3-bromophenyl)methyl]-1-(3-methylpiperazin-1-yl)butan-1-one
CID 119580283
3-(3-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]-2-(5-methyltetrazol-1-yl)propan-1-one;hydrochloride
CID 119561159
2-[(3-bromophenyl)methyl]-4-methoxy-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119651253
1-[2-[(3-bromophenyl)methyl]-4-methoxybutanoyl]piperidine-3-carboxylic acid
CID 119167743
3-(3-bromophenyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119623707

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-4-methyl-1-[4-(methylamino)piperidin-1-yl]pentan-1-one;hydrochloride?
The IUPAC name of 2-[(3-bromophenyl)methyl]-4-methyl-1-[4-(methylamino)piperidin-1-yl]pentan-1-one;hydrochloride (CID 119560165) is 2-[(3-bromophenyl)methyl]-4-methyl-1-[4-(methylamino)piperidin-1-yl]pentan-1-one;hydrochloride.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-4-methyl-1-[4-(methylamino)piperidin-1-yl]pentan-1-one;hydrochloride?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-4-methyl-1-[4-(methylamino)piperidin-1-yl]pentan-1-one;hydrochloride is CNC1CCN(C(=O)C(Cc2cccc(Br)c2)CC(C)C)CC1.Cl.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-4-methyl-1-[4-(methylamino)piperidin-1-yl]pentan-1-one;hydrochloride?
The InChIKey is WFWALKKVULUSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrN2O.ClH/c1-14(2)11-16(12-15-5-4-6-17(20)13-15)19(23)22-9-7-18(21-3)8-10-22;/h4-6,13-14,16,18,21H,7-12H2,1-3H3;1H.
What are the key properties of 2-[(3-bromophenyl)methyl]-4-methyl-1-[4-(methylamino)piperidin-1-yl]pentan-1-one;hydrochloride?
2-[(3-bromophenyl)methyl]-4-methyl-1-[4-(methylamino)piperidin-1-yl]pentan-1-one;hydrochloride has a molecular weight of 417.82 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-4-methyl-1-[4-(methylamino)piperidin-1-yl]pentan-1-one;hydrochloride is sourced from PubChem (CID 119560165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).