[2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-bromo-5-chlorophenyl)methanone

C13H17BrClN3O — CID 107940117

IUPAC[2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-bromo-5-chlorophenyl)methanone
SMILESCN1CCN(C(=O)c2cc(Cl)cc(Br)c2)C(CN)C1
InChIInChI=1S/C13H17BrClN3O/c1-17-2-3-18(12(7-16)8-17)13(19)9-4-10(14)6-11(15)5-9/h4-6,12H,2-3,7-8,16H2,1H3
InChIKeyIZILIOOUTQPYIU-UHFFFAOYSA-N
MW346.66 g/mol
LogP1.82
Rot. Bonds2

About [2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-bromo-5-chlorophenyl)methanone

[2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-bromo-5-chlorophenyl)methanone (PubChem CID 107940117) has the molecular formula C13H17BrClN3O and a molecular weight of 346.66 g/mol. Its IUPAC name is [2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-bromo-5-chlorophenyl)methanone.

Molecular Properties

Compound Name[2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-bromo-5-chlorophenyl)methanone
PubChem CID107940117
Molecular FormulaC13H17BrClN3O
Molecular Weight346.66 g/mol
Exact Mass345.02
IUPAC Name[2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-bromo-5-chlorophenyl)methanone
SMILESCN1CCN(C(=O)c2cc(Cl)cc(Br)c2)C(CN)C1
InChIInChI=1S/C13H17BrClN3O/c1-17-2-3-18(12(7-16)8-17)13(19)9-4-10(14)6-11(15)5-9/h4-6,12H,2-3,7-8,16H2,1H3
InChIKeyIZILIOOUTQPYIU-UHFFFAOYSA-N
XLogP1.82
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.66
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-bromo-5-chlorophenyl)methanone?
The IUPAC name of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-bromo-5-chlorophenyl)methanone (CID 107940117) is [2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-bromo-5-chlorophenyl)methanone.
What is the SMILES notation for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-bromo-5-chlorophenyl)methanone?
The canonical SMILES for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-bromo-5-chlorophenyl)methanone is CN1CCN(C(=O)c2cc(Cl)cc(Br)c2)C(CN)C1.
What is the InChIKey of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-bromo-5-chlorophenyl)methanone?
The InChIKey is IZILIOOUTQPYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClN3O/c1-17-2-3-18(12(7-16)8-17)13(19)9-4-10(14)6-11(15)5-9/h4-6,12H,2-3,7-8,16H2,1H3.
What are the key properties of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-bromo-5-chlorophenyl)methanone?
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-bromo-5-chlorophenyl)methanone has a molecular weight of 346.66 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-bromo-5-chlorophenyl)methanone is sourced from PubChem (CID 107940117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).