(3-bromo-4-methylphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone

C16H23BrN2O — CID 81476430

IUPAC(3-bromo-4-methylphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone
SMILESCNCCC1CCN(C(=O)c2ccc(C)c(Br)c2)CC1
InChIInChI=1S/C16H23BrN2O/c1-12-3-4-14(11-15(12)17)16(20)19-9-6-13(7-10-19)5-8-18-2/h3-4,11,13,18H,5-10H2,1-2H3
InChIKeyIDHKZAWKXVZVJQ-UHFFFAOYSA-N
MW339.28 g/mol
LogP3.22
Rot. Bonds4

About (3-bromo-4-methylphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone

(3-bromo-4-methylphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone (PubChem CID 81476430) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is (3-bromo-4-methylphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromo-4-methylphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone
PubChem CID81476430
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name(3-bromo-4-methylphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone
SMILESCNCCC1CCN(C(=O)c2ccc(C)c(Br)c2)CC1
InChIInChI=1S/C16H23BrN2O/c1-12-3-4-14(11-15(12)17)16(20)19-9-6-13(7-10-19)5-8-18-2/h3-4,11,13,18H,5-10H2,1-2H3
InChIKeyIDHKZAWKXVZVJQ-UHFFFAOYSA-N
XLogP3.22
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3,4-dihydroxyphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone
CID 107728739
2-[1-(3-bromo-4-methylbenzoyl)piperidin-4-yl]acetic acid
CID 81360577
(3-bromo-4-methylphenyl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119563275
(3,5-dibromophenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone
CID 107973305
(3-bromo-4-methylphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
CID 81488165
(3-bromo-4-methylphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 79465138
(3-bromo-5-chlorophenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone
CID 107939965
(3-chloro-4-propan-2-ylphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone
CID 166238479
(2-bromo-4-chlorophenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone
CID 103887574
(3-bromo-4-methylphenyl)-piperidin-1-ylmethanone
CID 675721
(5-chloro-2-methylphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone
CID 82884011
6-azaspiro[2.5]octan-6-yl-(3-bromo-4-methylphenyl)methanone
CID 167530654

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methylphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone?
The IUPAC name of (3-bromo-4-methylphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone (CID 81476430) is (3-bromo-4-methylphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-bromo-4-methylphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-bromo-4-methylphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone is CNCCC1CCN(C(=O)c2ccc(C)c(Br)c2)CC1.
What is the InChIKey of (3-bromo-4-methylphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone?
The InChIKey is IDHKZAWKXVZVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-12-3-4-14(11-15(12)17)16(20)19-9-6-13(7-10-19)5-8-18-2/h3-4,11,13,18H,5-10H2,1-2H3.
What are the key properties of (3-bromo-4-methylphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone?
(3-bromo-4-methylphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone has a molecular weight of 339.28 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methylphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 81476430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).