(2-amino-4-bromophenyl)-(3,4-dimethylpiperazin-1-yl)methanone

C13H18BrN3O — CID 79722595

IUPAC(2-amino-4-bromophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2ccc(Br)cc2N)CCN1C
InChIInChI=1S/C13H18BrN3O/c1-9-8-17(6-5-16(9)2)13(18)11-4-3-10(14)7-12(11)15/h3-4,7,9H,5-6,8,15H2,1-2H3
InChIKeyOFOHVHSVRYOSTQ-UHFFFAOYSA-N
MW312.21 g/mol
LogP1.81
Rot. Bonds1

About (2-amino-4-bromophenyl)-(3,4-dimethylpiperazin-1-yl)methanone

(2-amino-4-bromophenyl)-(3,4-dimethylpiperazin-1-yl)methanone (PubChem CID 79722595) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is (2-amino-4-bromophenyl)-(3,4-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-amino-4-bromophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
PubChem CID79722595
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name(2-amino-4-bromophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2ccc(Br)cc2N)CCN1C
InChIInChI=1S/C13H18BrN3O/c1-9-8-17(6-5-16(9)2)13(18)11-4-3-10(14)7-12(11)15/h3-4,7,9H,5-6,8,15H2,1-2H3
InChIKeyOFOHVHSVRYOSTQ-UHFFFAOYSA-N
XLogP1.81
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(4-bromo-2-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 55215467
(2-amino-5-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 55217325
(4-amino-2-methylphenyl)-[(3S)-3,4-dimethylpiperazin-1-yl]methanone
CID 172578259
(3-amino-4-pyridinyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 105070123
1-(2-amino-4-bromobenzoyl)piperidine-3-carboxamide
CID 79714737
(2-amino-4-bromophenyl)-(azepan-1-yl)methanone
CID 69071535
(5-amino-2-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 63604305
(3,4-dimethylpiperazin-1-yl)-(4-hydroxy-2-methylphenyl)methanone
CID 103873477
2-(2-amino-4-bromobenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82863438
(2-amino-4-bromophenyl)-(3,5-dimethylmorpholin-4-yl)methanone
CID 69072889
1-(2-amino-4-bromobenzoyl)piperidine-4-carboxylic acid
CID 79722642
(2,4-dibromophenyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 113345359

Frequently Asked Questions

What is the IUPAC name of (2-amino-4-bromophenyl)-(3,4-dimethylpiperazin-1-yl)methanone?
The IUPAC name of (2-amino-4-bromophenyl)-(3,4-dimethylpiperazin-1-yl)methanone (CID 79722595) is (2-amino-4-bromophenyl)-(3,4-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-amino-4-bromophenyl)-(3,4-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for (2-amino-4-bromophenyl)-(3,4-dimethylpiperazin-1-yl)methanone is CC1CN(C(=O)c2ccc(Br)cc2N)CCN1C.
What is the InChIKey of (2-amino-4-bromophenyl)-(3,4-dimethylpiperazin-1-yl)methanone?
The InChIKey is OFOHVHSVRYOSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-9-8-17(6-5-16(9)2)13(18)11-4-3-10(14)7-12(11)15/h3-4,7,9H,5-6,8,15H2,1-2H3.
What are the key properties of (2-amino-4-bromophenyl)-(3,4-dimethylpiperazin-1-yl)methanone?
(2-amino-4-bromophenyl)-(3,4-dimethylpiperazin-1-yl)methanone has a molecular weight of 312.21 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-bromophenyl)-(3,4-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 79722595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).