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

C14H20N4O3 — CID 80504134

IUPAC[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(C)CC1CN
InChIInChI=1S/C14H20N4O3/c1-10-3-4-11(18(20)21)7-13(10)14(19)17-6-5-16(2)9-12(17)8-15/h3-4,7,12H,5-6,8-9,15H2,1-2H3
InChIKeyGOHWEKXHWWEOJV-UHFFFAOYSA-N
MW292.34 g/mol
LogP0.62
Rot. Bonds3

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

[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone (PubChem CID 80504134) 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-5-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone
PubChem CID80504134
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(C)CC1CN
InChIInChI=1S/C14H20N4O3/c1-10-3-4-11(18(20)21)7-13(10)14(19)17-6-5-16(2)9-12(17)8-15/h3-4,7,12H,5-6,8-9,15H2,1-2H3
InChIKeyGOHWEKXHWWEOJV-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-bromo-5-nitrophenyl)methanone
CID 80503915
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 80504066
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone
CID 80504927
[2-(aminomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 81483341
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dimethylphenyl)methanone
CID 80504854
[2-(methylaminomethyl)piperidin-1-yl]-(2-methyl-5-nitrophenyl)methanone
CID 63249291
[2-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride
CID 119649039
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-fluoro-5-methylphenyl)methanone
CID 80504889
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 80505001
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 80504849
(3-amino-5-methylpiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone
CID 79992614
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,4-dichlorophenyl)methanone
CID 80504367

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone?
The IUPAC name of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone (CID 80504134) is [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone.
What is the SMILES notation for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone?
The canonical SMILES for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone is Cc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(C)CC1CN.
What is the InChIKey of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone?
The InChIKey is GOHWEKXHWWEOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-10-3-4-11(18(20)21)7-13(10)14(19)17-6-5-16(2)9-12(17)8-15/h3-4,7,12H,5-6,8-9,15H2,1-2H3.
What are the key properties of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone?
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-methyl-5-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-5-nitrophenyl)methanone is sourced from PubChem (CID 80504134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).