[4-methyl-1-[(2-nitrophenyl)methyl]piperazin-2-yl]methanamine

C13H20N4O2 — CID 80505308

IUPAC[4-methyl-1-[(2-nitrophenyl)methyl]piperazin-2-yl]methanamine
SMILESCN1CCN(Cc2ccccc2[N+](=O)[O-])C(CN)C1
InChIInChI=1S/C13H20N4O2/c1-15-6-7-16(12(8-14)10-15)9-11-4-2-3-5-13(11)17(18)19/h2-5,12H,6-10,14H2,1H3
InChIKeyVKGZGXFGBUXBRJ-UHFFFAOYSA-N
MW264.33 g/mol
LogP0.67
Rot. Bonds4

About [4-methyl-1-[(2-nitrophenyl)methyl]piperazin-2-yl]methanamine

[4-methyl-1-[(2-nitrophenyl)methyl]piperazin-2-yl]methanamine (PubChem CID 80505308) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is [4-methyl-1-[(2-nitrophenyl)methyl]piperazin-2-yl]methanamine.

Molecular Properties

Compound Name[4-methyl-1-[(2-nitrophenyl)methyl]piperazin-2-yl]methanamine
PubChem CID80505308
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name[4-methyl-1-[(2-nitrophenyl)methyl]piperazin-2-yl]methanamine
SMILESCN1CCN(Cc2ccccc2[N+](=O)[O-])C(CN)C1
InChIInChI=1S/C13H20N4O2/c1-15-6-7-16(12(8-14)10-15)9-11-4-2-3-5-13(11)17(18)19/h2-5,12H,6-10,14H2,1H3
InChIKeyVKGZGXFGBUXBRJ-UHFFFAOYSA-N
XLogP0.67
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.67
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-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]phenol
CID 80505653
[4-methyl-1-[2-(2-nitrophenyl)ethyl]piperidin-2-yl]methanamine
CID 103441931
[1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpiperidin-2-yl]methanamine
CID 107350343
(3R)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119905304
1-[(2-nitrophenyl)methyl]piperidin-4-amine
CID 29009713
[1-[(2-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116637573
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 80504066
[4-methyl-1-[(2-methylquinolin-4-yl)methyl]piperazin-2-yl]methanamine
CID 80503449
1-[(2-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
CID 119908068
[1-[2-(2-nitrophenyl)ethyl]piperidin-3-yl]methanamine
CID 63061791
[4-methyl-1-[(4-methylphenyl)methyl]piperazin-2-yl]methanamine
CID 80505367
[4-methyl-1-(5-methyl-2-nitrophenyl)piperazin-2-yl]methanamine
CID 80506472

Frequently Asked Questions

What is the IUPAC name of [4-methyl-1-[(2-nitrophenyl)methyl]piperazin-2-yl]methanamine?
The IUPAC name of [4-methyl-1-[(2-nitrophenyl)methyl]piperazin-2-yl]methanamine (CID 80505308) is [4-methyl-1-[(2-nitrophenyl)methyl]piperazin-2-yl]methanamine.
What is the SMILES notation for [4-methyl-1-[(2-nitrophenyl)methyl]piperazin-2-yl]methanamine?
The canonical SMILES for [4-methyl-1-[(2-nitrophenyl)methyl]piperazin-2-yl]methanamine is CN1CCN(Cc2ccccc2[N+](=O)[O-])C(CN)C1.
What is the InChIKey of [4-methyl-1-[(2-nitrophenyl)methyl]piperazin-2-yl]methanamine?
The InChIKey is VKGZGXFGBUXBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-15-6-7-16(12(8-14)10-15)9-11-4-2-3-5-13(11)17(18)19/h2-5,12H,6-10,14H2,1H3.
What are the key properties of [4-methyl-1-[(2-nitrophenyl)methyl]piperazin-2-yl]methanamine?
[4-methyl-1-[(2-nitrophenyl)methyl]piperazin-2-yl]methanamine has a molecular weight of 264.33 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-1-[(2-nitrophenyl)methyl]piperazin-2-yl]methanamine is sourced from PubChem (CID 80505308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).