[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone

C14H20N4O3 — CID 80504066

IUPAC[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
SMILESCc1c(C(=O)N2CCN(C)CC2CN)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N4O3/c1-10-12(4-3-5-13(10)18(20)21)14(19)17-7-6-16(2)9-11(17)8-15/h3-5,11H,6-9,15H2,1-2H3
InChIKeyBJHZNWVSWRPBIW-UHFFFAOYSA-N
MW292.34 g/mol
LogP0.62
Rot. Bonds3

About [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone

[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone (PubChem CID 80504066) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
PubChem CID80504066
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
SMILESCc1c(C(=O)N2CCN(C)CC2CN)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N4O3/c1-10-12(4-3-5-13(10)18(20)21)14(19)17-7-6-16(2)9-11(17)8-15/h3-5,11H,6-9,15H2,1-2H3
InChIKeyBJHZNWVSWRPBIW-UHFFFAOYSA-N
XLogP0.62
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.62
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]-(2,3-dimethylphenyl)methanone
CID 80504854
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone
CID 80504134
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydroxyphenyl)methanone
CID 114345098
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 79028455
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 80503915
[(3R)-3-aminopyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 81469493
[2-(chloromethyl)azepan-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 116639011
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-fluoro-5-methylphenyl)methanone
CID 80504889
(3-aminopiperidin-1-yl)-(2-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119377680
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone
CID 80504927
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-methylthiophen-3-yl)methanone
CID 80504806
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,5-dichlorophenyl)methanone
CID 80504286

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone?
The IUPAC name of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone (CID 80504066) is [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone.
What is the SMILES notation for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone?
The canonical SMILES for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone is Cc1c(C(=O)N2CCN(C)CC2CN)cccc1[N+](=O)[O-].
What is the InChIKey of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone?
The InChIKey is BJHZNWVSWRPBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-10-12(4-3-5-13(10)18(20)21)14(19)17-7-6-16(2)9-11(17)8-15/h3-5,11H,6-9,15H2,1-2H3.
What are the key properties of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone?
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone has a molecular weight of 292.34 g/mol, XLogP of 0.62, 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-methyl-3-nitrophenyl)methanone is sourced from PubChem (CID 80504066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).