(2S)-1-[(4-methoxy-3-nitrophenyl)methyl]-2-methylpiperazine

C13H19N3O3 — CID 82714108

IUPAC(2S)-1-[(4-methoxy-3-nitrophenyl)methyl]-2-methylpiperazine
SMILESCOc1ccc(CN2CCNC[C@@H]2C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O3/c1-10-8-14-5-6-15(10)9-11-3-4-13(19-2)12(7-11)16(17)18/h3-4,7,10,14H,5-6,8-9H2,1-2H3/t10-/m0/s1
InChIKeyBVFAYTKUJUPGDO-JTQLQIEISA-N
MW265.31 g/mol
LogP1.40
Rot. Bonds4

About (2S)-1-[(4-methoxy-3-nitrophenyl)methyl]-2-methylpiperazine

(2S)-1-[(4-methoxy-3-nitrophenyl)methyl]-2-methylpiperazine (PubChem CID 82714108) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is (2S)-1-[(4-methoxy-3-nitrophenyl)methyl]-2-methylpiperazine.

Molecular Properties

Compound Name(2S)-1-[(4-methoxy-3-nitrophenyl)methyl]-2-methylpiperazine
PubChem CID82714108
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name(2S)-1-[(4-methoxy-3-nitrophenyl)methyl]-2-methylpiperazine
SMILESCOc1ccc(CN2CCNC[C@@H]2C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O3/c1-10-8-14-5-6-15(10)9-11-3-4-13(19-2)12(7-11)16(17)18/h3-4,7,10,14H,5-6,8-9H2,1-2H3/t10-/m0/s1
InChIKeyBVFAYTKUJUPGDO-JTQLQIEISA-N
XLogP1.40
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.40
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'}

Analyze (2S)-1-[(4-methoxy-3-nitrophenyl)methyl]-2-methylpiperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[4-[[(2S)-2-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride
CID 120839066
1-[(4-methoxy-3-nitrophenyl)methyl]-2-pyridin-4-ylpiperazine
CID 120910353
2-(3-chlorophenyl)-1-[(4-methoxy-3-nitrophenyl)methyl]piperazine
CID 120771010
1-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpiperazine
CID 82299031
1-[(4-methoxy-3-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 119924418
(2R)-1-[(4-methoxy-3-prop-2-enylphenyl)methyl]-2-methylpiperazine
CID 126435859
(2S)-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-methylpiperazine
CID 82755517
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-1,4-diazepane
CID 82303795
[1-[(4-methoxy-3-nitrophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine
CID 115486193
1-[(4-methoxy-3-nitrophenyl)methyl]-1,4-diazaspiro[5.5]undecane;hydrochloride
CID 119933342
1-[(3-chloro-4-nitrophenyl)methyl]-2-(2-methoxyphenyl)piperazine;hydrochloride
CID 120846326
[1-[(4-methoxy-3-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116637425

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4-methoxy-3-nitrophenyl)methyl]-2-methylpiperazine?
The IUPAC name of (2S)-1-[(4-methoxy-3-nitrophenyl)methyl]-2-methylpiperazine (CID 82714108) is (2S)-1-[(4-methoxy-3-nitrophenyl)methyl]-2-methylpiperazine.
What is the SMILES notation for (2S)-1-[(4-methoxy-3-nitrophenyl)methyl]-2-methylpiperazine?
The canonical SMILES for (2S)-1-[(4-methoxy-3-nitrophenyl)methyl]-2-methylpiperazine is COc1ccc(CN2CCNC[C@@H]2C)cc1[N+](=O)[O-].
What is the InChIKey of (2S)-1-[(4-methoxy-3-nitrophenyl)methyl]-2-methylpiperazine?
The InChIKey is BVFAYTKUJUPGDO-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19N3O3/c1-10-8-14-5-6-15(10)9-11-3-4-13(19-2)12(7-11)16(17)18/h3-4,7,10,14H,5-6,8-9H2,1-2H3/t10-/m0/s1.
What are the key properties of (2S)-1-[(4-methoxy-3-nitrophenyl)methyl]-2-methylpiperazine?
(2S)-1-[(4-methoxy-3-nitrophenyl)methyl]-2-methylpiperazine has a molecular weight of 265.31 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4-methoxy-3-nitrophenyl)methyl]-2-methylpiperazine is sourced from PubChem (CID 82714108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).