(4-bromo-3-methylphenyl)-(3,3-dimethylpiperazin-1-yl)methanone

C14H19BrN2O — CID 112706000

IUPAC(4-bromo-3-methylphenyl)-(3,3-dimethylpiperazin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCNC(C)(C)C2)ccc1Br
InChIInChI=1S/C14H19BrN2O/c1-10-8-11(4-5-12(10)15)13(18)17-7-6-16-14(2,3)9-17/h4-5,8,16H,6-7,9H2,1-3H3
InChIKeyWKJITZNXFZHJAB-UHFFFAOYSA-N
MW311.22 g/mol
LogP2.58
Rot. Bonds1

About (4-bromo-3-methylphenyl)-(3,3-dimethylpiperazin-1-yl)methanone

(4-bromo-3-methylphenyl)-(3,3-dimethylpiperazin-1-yl)methanone (PubChem CID 112706000) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is (4-bromo-3-methylphenyl)-(3,3-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-bromo-3-methylphenyl)-(3,3-dimethylpiperazin-1-yl)methanone
PubChem CID112706000
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name(4-bromo-3-methylphenyl)-(3,3-dimethylpiperazin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCNC(C)(C)C2)ccc1Br
InChIInChI=1S/C14H19BrN2O/c1-10-8-11(4-5-12(10)15)13(18)17-7-6-16-14(2,3)9-17/h4-5,8,16H,6-7,9H2,1-3H3
InChIKeyWKJITZNXFZHJAB-UHFFFAOYSA-N
XLogP2.58
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3,3-dimethylpiperazin-1-yl)-(4-methylphenyl)methanone
CID 79015249
(3,3-dimethylpiperazin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 79507363
(3,4-dichlorophenyl)-(3,3-dimethylpiperazin-1-yl)methanone
CID 79015493
(4-bromo-3-methylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103855287
aziridin-1-yl-(4-bromo-3-methylphenyl)methanone
CID 131112534
(5-bromothiophen-3-yl)-(3,3-dimethylpiperazin-1-yl)methanone
CID 103722220
(2-bromo-5-chlorophenyl)-(3,3-dimethylpiperazin-1-yl)methanone
CID 113248341
(3,3-dimethylpiperazin-1-yl)-(3-iodophenyl)methanone
CID 79505899
(2-bromophenyl)-(3,3-dimethylpiperazin-1-yl)methanone
CID 79015131
(3-bromo-5-fluorophenyl)-(3,3-dimethylpiperazin-1-yl)methanone
CID 79507160
(2,5-dimethylphenyl)-(3,3-dimethylpiperazin-1-yl)methanone
CID 79506872
(3,3-dimethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 79014932

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-methylphenyl)-(3,3-dimethylpiperazin-1-yl)methanone?
The IUPAC name of (4-bromo-3-methylphenyl)-(3,3-dimethylpiperazin-1-yl)methanone (CID 112706000) is (4-bromo-3-methylphenyl)-(3,3-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-bromo-3-methylphenyl)-(3,3-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for (4-bromo-3-methylphenyl)-(3,3-dimethylpiperazin-1-yl)methanone is Cc1cc(C(=O)N2CCNC(C)(C)C2)ccc1Br.
What is the InChIKey of (4-bromo-3-methylphenyl)-(3,3-dimethylpiperazin-1-yl)methanone?
The InChIKey is WKJITZNXFZHJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-10-8-11(4-5-12(10)15)13(18)17-7-6-16-14(2,3)9-17/h4-5,8,16H,6-7,9H2,1-3H3.
What are the key properties of (4-bromo-3-methylphenyl)-(3,3-dimethylpiperazin-1-yl)methanone?
(4-bromo-3-methylphenyl)-(3,3-dimethylpiperazin-1-yl)methanone has a molecular weight of 311.22 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-methylphenyl)-(3,3-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 112706000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).