(2-bromo-5-methylphenyl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone

C16H23BrN2O — CID 81002288

IUPAC(2-bromo-5-methylphenyl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
SMILESCc1ccc(Br)c(C(=O)N2CCC(CN(C)C)CC2)c1
InChIInChI=1S/C16H23BrN2O/c1-12-4-5-15(17)14(10-12)16(20)19-8-6-13(7-9-19)11-18(2)3/h4-5,10,13H,6-9,11H2,1-3H3
InChIKeyAGKWRIYCMRAALV-UHFFFAOYSA-N
MW339.28 g/mol
LogP3.17
Rot. Bonds3

About (2-bromo-5-methylphenyl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone

(2-bromo-5-methylphenyl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone (PubChem CID 81002288) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is (2-bromo-5-methylphenyl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-5-methylphenyl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
PubChem CID81002288
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name(2-bromo-5-methylphenyl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
SMILESCc1ccc(Br)c(C(=O)N2CCC(CN(C)C)CC2)c1
InChIInChI=1S/C16H23BrN2O/c1-12-4-5-15(17)14(10-12)16(20)19-8-6-13(7-9-19)11-18(2)3/h4-5,10,13H,6-9,11H2,1-3H3
InChIKeyAGKWRIYCMRAALV-UHFFFAOYSA-N
XLogP3.17
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-bromo-5-methylphenyl)-[4-(bromomethyl)piperidin-1-yl]methanone
CID 81117231
(2-bromo-5-methylphenyl)-(4-propylpiperidin-1-yl)methanone
CID 81110133
1-(2-bromo-5-methylbenzoyl)piperidine-4-carboxamide
CID 80948959
(2-bromo-5-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 81005616
(2-bromo-5-methylphenyl)-[4-(2-hydroxyethoxy)piperidin-1-yl]methanone
CID 82695761
2-bromo-N,N-bis(cyclopropylmethyl)-5-methylbenzamide
CID 81002456
(2-bromo-5-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 81117928
(2-bromo-5-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 80953724
2-[1-(2-bromo-5-methylbenzoyl)azetidin-3-yl]acetic acid
CID 81111025
(4-bromo-2-fluorophenyl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 60954864
(2-bromo-5-methylphenyl)-(4-tert-butylpiperazin-1-yl)methanone
CID 80974460
(2-bromo-5-methylphenyl)-(4-ethyl-4-methylpiperidin-1-yl)methanone
CID 81109492

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methylphenyl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone?
The IUPAC name of (2-bromo-5-methylphenyl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone (CID 81002288) is (2-bromo-5-methylphenyl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (2-bromo-5-methylphenyl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone?
The canonical SMILES for (2-bromo-5-methylphenyl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone is Cc1ccc(Br)c(C(=O)N2CCC(CN(C)C)CC2)c1.
What is the InChIKey of (2-bromo-5-methylphenyl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone?
The InChIKey is AGKWRIYCMRAALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-12-4-5-15(17)14(10-12)16(20)19-8-6-13(7-9-19)11-18(2)3/h4-5,10,13H,6-9,11H2,1-3H3.
What are the key properties of (2-bromo-5-methylphenyl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone?
(2-bromo-5-methylphenyl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone has a molecular weight of 339.28 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methylphenyl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 81002288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).