1-[(4-methoxy-3-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride

C13H20ClN3O3 — CID 119924418

IUPAC1-[(4-methoxy-3-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride
SMILESCOc1ccc(CN2CCNC(C)C2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H19N3O3.ClH/c1-10-8-15(6-5-14-10)9-11-3-4-13(19-2)12(7-11)16(17)18;/h3-4,7,10,14H,5-6,8-9H2,1-2H3;1H
InChIKeyJGBLYLBTHJKBQF-UHFFFAOYSA-N
MW301.77 g/mol
LogP1.82
Rot. Bonds4

About 1-[(4-methoxy-3-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride

1-[(4-methoxy-3-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride (PubChem CID 119924418) has the molecular formula C13H20ClN3O3 and a molecular weight of 301.77 g/mol. Its IUPAC name is 1-[(4-methoxy-3-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-[(4-methoxy-3-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride
PubChem CID119924418
Molecular FormulaC13H20ClN3O3
Molecular Weight301.77 g/mol
Exact Mass301.12
IUPAC Name1-[(4-methoxy-3-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride
SMILESCOc1ccc(CN2CCNC(C)C2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H19N3O3.ClH/c1-10-8-15(6-5-14-10)9-11-3-4-13(19-2)12(7-11)16(17)18;/h3-4,7,10,14H,5-6,8-9H2,1-2H3;1H
InChIKeyJGBLYLBTHJKBQF-UHFFFAOYSA-N
XLogP1.82
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 51.82
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

methyl 2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate
CID 120845540
1-[(4-chloro-3-nitrophenyl)methyl]-3-methylpiperazine
CID 113335445
1-[(3-chloro-4-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 120840154
(3S)-1-[(4-methoxy-3-methylphenyl)methyl]-3-methylpiperazine
CID 95450816
1-[(3-chloro-4-methoxyphenyl)methyl]-3-methylpiperazine
CID 65419171
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperazine
CID 64834581
(3R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-methylpiperazine
CID 96937270
(3S)-1-[(3-methoxy-4-methylphenyl)methyl]-3-methylpiperazine
CID 120845778
(3R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methylpiperazine
CID 96937266
(2S)-1-[(4-methoxy-3-nitrophenyl)methyl]-2-methylpiperazine
CID 82714108
(3R)-1-[(4-chloro-3-methoxyphenyl)methyl]-3-methylpiperazine
CID 168510109
(3S)-1-[(3-methoxy-5-nitrophenyl)methyl]-3-methylpiperazine
CID 104977178

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxy-3-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride?
The IUPAC name of 1-[(4-methoxy-3-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride (CID 119924418) is 1-[(4-methoxy-3-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride.
What is the SMILES notation for 1-[(4-methoxy-3-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride?
The canonical SMILES for 1-[(4-methoxy-3-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride is COc1ccc(CN2CCNC(C)C2)cc1[N+](=O)[O-].Cl.
What is the InChIKey of 1-[(4-methoxy-3-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride?
The InChIKey is JGBLYLBTHJKBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3.ClH/c1-10-8-15(6-5-14-10)9-11-3-4-13(19-2)12(7-11)16(17)18;/h3-4,7,10,14H,5-6,8-9H2,1-2H3;1H.
What are the key properties of 1-[(4-methoxy-3-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride?
1-[(4-methoxy-3-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride has a molecular weight of 301.77 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxy-3-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride is sourced from PubChem (CID 119924418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).