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

C13H17BrN4O3 — CID 80503915

IUPAC[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bromo-5-nitrophenyl)methanone
SMILESCN1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Br)C(CN)C1
InChIInChI=1S/C13H17BrN4O3/c1-16-4-5-17(10(7-15)8-16)13(19)11-6-9(18(20)21)2-3-12(11)14/h2-3,6,10H,4-5,7-8,15H2,1H3
InChIKeyOVFKZXMGXRMIIZ-UHFFFAOYSA-N
MW357.21 g/mol
LogP1.07
Rot. Bonds3

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

[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bromo-5-nitrophenyl)methanone (PubChem CID 80503915) has the molecular formula C13H17BrN4O3 and a molecular weight of 357.21 g/mol. Its IUPAC name is [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bromo-5-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bromo-5-nitrophenyl)methanone
PubChem CID80503915
Molecular FormulaC13H17BrN4O3
Molecular Weight357.21 g/mol
Exact Mass356.05
IUPAC Name[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bromo-5-nitrophenyl)methanone
SMILESCN1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Br)C(CN)C1
InChIInChI=1S/C13H17BrN4O3/c1-16-4-5-17(10(7-15)8-16)13(19)11-6-9(18(20)21)2-3-12(11)14/h2-3,6,10H,4-5,7-8,15H2,1H3
InChIKeyOVFKZXMGXRMIIZ-UHFFFAOYSA-N
XLogP1.07
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.21
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone
CID 80504134
[2-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 115312066
[2-(aminomethyl)-4-methylpiperidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 103440998
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bromo-5-methoxyphenyl)methanone
CID 80505108
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone
CID 80504927
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 80504066
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone
CID 104872380
[2-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-4-nitrophenyl)methanone;hydrochloride
CID 119632797
[(3S)-3-aminopyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 113282398
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 114960224
1-(2-bromo-5-nitrobenzoyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102775325
(2-bromo-5-nitrophenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 113253892

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bromo-5-nitrophenyl)methanone?
The IUPAC name of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bromo-5-nitrophenyl)methanone (CID 80503915) is [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bromo-5-nitrophenyl)methanone.
What is the SMILES notation for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bromo-5-nitrophenyl)methanone?
The canonical SMILES for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bromo-5-nitrophenyl)methanone is CN1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Br)C(CN)C1.
What is the InChIKey of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bromo-5-nitrophenyl)methanone?
The InChIKey is OVFKZXMGXRMIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O3/c1-16-4-5-17(10(7-15)8-16)13(19)11-6-9(18(20)21)2-3-12(11)14/h2-3,6,10H,4-5,7-8,15H2,1H3.
What are the key properties of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bromo-5-nitrophenyl)methanone?
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bromo-5-nitrophenyl)methanone has a molecular weight of 357.21 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bromo-5-nitrophenyl)methanone is sourced from PubChem (CID 80503915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).