2-[(2-bromophenyl)methyl]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one

C18H27BrN2O — CID 119544329

IUPAC2-[(2-bromophenyl)methyl]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one
SMILESCCC(Cc1ccccc1Br)C(=O)N1CCC(CNC)CC1
InChIInChI=1S/C18H27BrN2O/c1-3-15(12-16-6-4-5-7-17(16)19)18(22)21-10-8-14(9-11-21)13-20-2/h4-7,14-15,20H,3,8-13H2,1-2H3
InChIKeyLQNIKEWNJBHHQU-UHFFFAOYSA-N
MW367.33 g/mol
LogP3.48
Rot. Bonds6

About 2-[(2-bromophenyl)methyl]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one

2-[(2-bromophenyl)methyl]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one (PubChem CID 119544329) has the molecular formula C18H27BrN2O and a molecular weight of 367.33 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one
PubChem CID119544329
Molecular FormulaC18H27BrN2O
Molecular Weight367.33 g/mol
Exact Mass366.13
IUPAC Name2-[(2-bromophenyl)methyl]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one
SMILESCCC(Cc1ccccc1Br)C(=O)N1CCC(CNC)CC1
InChIInChI=1S/C18H27BrN2O/c1-3-15(12-16-6-4-5-7-17(16)19)18(22)21-10-8-14(9-11-21)13-20-2/h4-7,14-15,20H,3,8-13H2,1-2H3
InChIKeyLQNIKEWNJBHHQU-UHFFFAOYSA-N
XLogP3.48
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-fluorophenyl)-2-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119546479
1-[1-[(2-bromophenyl)methyl]piperidin-4-yl]-N-methylmethanamine
CID 55138055
2-(cyclopentylmethyl)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119543004
2-[(3-bromophenyl)methyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119647862
N-[3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopentan-2-yl]benzamide
CID 119543875
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one
CID 63264037
3-(2-bromophenyl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119647509
[4-(methylaminomethyl)piperidin-1-yl]-phenylmethanone
CID 22983162
3-(2-bromophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119542780
1-[4-(methylaminomethyl)piperidin-1-yl]ethanone
CID 22983130
1-(4-benzylpiperidin-1-yl)-2-bromobutan-1-one
CID 25219771
N-(2-amino-1-cyclopropylethyl)-2-[(2-bromophenyl)methyl]butanamide;hydrochloride
CID 119614689

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one?
The IUPAC name of 2-[(2-bromophenyl)methyl]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one (CID 119544329) is 2-[(2-bromophenyl)methyl]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 2-[(2-bromophenyl)methyl]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 2-[(2-bromophenyl)methyl]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one is CCC(Cc1ccccc1Br)C(=O)N1CCC(CNC)CC1.
What is the InChIKey of 2-[(2-bromophenyl)methyl]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one?
The InChIKey is LQNIKEWNJBHHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2O/c1-3-15(12-16-6-4-5-7-17(16)19)18(22)21-10-8-14(9-11-21)13-20-2/h4-7,14-15,20H,3,8-13H2,1-2H3.
What are the key properties of 2-[(2-bromophenyl)methyl]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one?
2-[(2-bromophenyl)methyl]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one has a molecular weight of 367.33 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 119544329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).