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

C14H19BrN2O — CID 79595257

IUPAC(3-bromo-4-methylphenyl)-(3,4-dimethylpiperazin-1-yl)methanone
SMILESCc1ccc(C(=O)N2CCN(C)C(C)C2)cc1Br
InChIInChI=1S/C14H19BrN2O/c1-10-4-5-12(8-13(10)15)14(18)17-7-6-16(3)11(2)9-17/h4-5,8,11H,6-7,9H2,1-3H3
InChIKeyNTXNPFHKFUFBLE-UHFFFAOYSA-N
MW311.22 g/mol
LogP2.53
Rot. Bonds1

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

(3-bromo-4-methylphenyl)-(3,4-dimethylpiperazin-1-yl)methanone (PubChem CID 79595257) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is (3-bromo-4-methylphenyl)-(3,4-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-bromo-4-methylphenyl)-(3,4-dimethylpiperazin-1-yl)methanone
PubChem CID79595257
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name(3-bromo-4-methylphenyl)-(3,4-dimethylpiperazin-1-yl)methanone
SMILESCc1ccc(C(=O)N2CCN(C)C(C)C2)cc1Br
InChIInChI=1S/C14H19BrN2O/c1-10-4-5-12(8-13(10)15)14(18)17-7-6-16(3)11(2)9-17/h4-5,8,11H,6-7,9H2,1-3H3
InChIKeyNTXNPFHKFUFBLE-UHFFFAOYSA-N
XLogP2.53
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-bromo-3-chlorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 81049506
(3-bromo-4-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 79459484
(3-bromo-4-methylphenyl)-piperidin-1-ylmethanone
CID 675721
1-[4-(3-bromo-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 79466924
1-(3-bromo-4-methylbenzoyl)piperidine-3-carbothioamide
CID 81471858
1-(3-bromo-4-methylbenzoyl)piperidine-3-carbonitrile
CID 81471933
(3,4-dimethylpiperazin-1-yl)-(4-hydroxy-2-methylphenyl)methanone
CID 103873477
(3-bromo-4-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 79458515
(3-bromo-4-methylphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
CID 81488165
methyl (3S)-1-(3-bromo-4-methylbenzoyl)piperidine-3-carboxylate
CID 79458802
(4-amino-2-methylphenyl)-[(3S)-3,4-dimethylpiperazin-1-yl]methanone
CID 172578259
(3-bromo-4-methylphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 79465138

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methylphenyl)-(3,4-dimethylpiperazin-1-yl)methanone?
The IUPAC name of (3-bromo-4-methylphenyl)-(3,4-dimethylpiperazin-1-yl)methanone (CID 79595257) is (3-bromo-4-methylphenyl)-(3,4-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for (3-bromo-4-methylphenyl)-(3,4-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for (3-bromo-4-methylphenyl)-(3,4-dimethylpiperazin-1-yl)methanone is Cc1ccc(C(=O)N2CCN(C)C(C)C2)cc1Br.
What is the InChIKey of (3-bromo-4-methylphenyl)-(3,4-dimethylpiperazin-1-yl)methanone?
The InChIKey is NTXNPFHKFUFBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-10-4-5-12(8-13(10)15)14(18)17-7-6-16(3)11(2)9-17/h4-5,8,11H,6-7,9H2,1-3H3.
What are the key properties of (3-bromo-4-methylphenyl)-(3,4-dimethylpiperazin-1-yl)methanone?
(3-bromo-4-methylphenyl)-(3,4-dimethylpiperazin-1-yl)methanone has a molecular weight of 311.22 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methylphenyl)-(3,4-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 79595257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).