2-methyl-5-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-4-nitroaniline;hydrochloride

C19H25ClN4O2 — CID 70088079

IUPAC2-methyl-5-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-4-nitroaniline;hydrochloride
SMILESCc1ccc(CN2CCN(c3cc(N)c(C)cc3[N+](=O)[O-])CC2)cc1.Cl
InChIInChI=1S/C19H24N4O2.ClH/c1-14-3-5-16(6-4-14)13-21-7-9-22(10-8-21)18-12-17(20)15(2)11-19(18)23(24)25;/h3-6,11-12H,7-10,13,20H2,1-2H3;1H
InChIKeyVBLODDLKOUPMML-UHFFFAOYSA-N
MW376.89 g/mol
LogP3.54
Rot. Bonds4

About 2-methyl-5-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-4-nitroaniline;hydrochloride

2-methyl-5-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-4-nitroaniline;hydrochloride (PubChem CID 70088079) has the molecular formula C19H25ClN4O2 and a molecular weight of 376.89 g/mol. Its IUPAC name is 2-methyl-5-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-4-nitroaniline;hydrochloride.

Molecular Properties

Compound Name2-methyl-5-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-4-nitroaniline;hydrochloride
PubChem CID70088079
Molecular FormulaC19H25ClN4O2
Molecular Weight376.89 g/mol
Exact Mass376.17
IUPAC Name2-methyl-5-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-4-nitroaniline;hydrochloride
SMILESCc1ccc(CN2CCN(c3cc(N)c(C)cc3[N+](=O)[O-])CC2)cc1.Cl
InChIInChI=1S/C19H24N4O2.ClH/c1-14-3-5-16(6-4-14)13-21-7-9-22(10-8-21)18-12-17(20)15(2)11-19(18)23(24)25;/h3-6,11-12H,7-10,13,20H2,1-2H3;1H
InChIKeyVBLODDLKOUPMML-UHFFFAOYSA-N
XLogP3.54
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.89
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline;dihydrochloride
CID 70086691
5-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline
CID 57029310
5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline
CID 57087353
5-[4-[(2,6-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-4-nitroaniline
CID 57247974
5-[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-4-nitroaniline
CID 56979941
1-(2-methylphenyl)-4-[(4-methylphenyl)methyl]piperazine
CID 785695
2-methyl-5-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-nitroaniline
CID 2952482
1-benzyl-4-(2-nitrophenyl)piperazine
CID 518171
1-(2,3-dimethylphenyl)-4-[(4-nitrophenyl)methyl]piperazine
CID 791416
1-(2-methylphenyl)-4-[(4-methylphenyl)methyl]piperazine;dihydrobromide
CID 142643740
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 26440731
4-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-nitrobenzamide
CID 35784714

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-4-nitroaniline;hydrochloride?
The IUPAC name of 2-methyl-5-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-4-nitroaniline;hydrochloride (CID 70088079) is 2-methyl-5-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-4-nitroaniline;hydrochloride.
What is the SMILES notation for 2-methyl-5-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-4-nitroaniline;hydrochloride?
The canonical SMILES for 2-methyl-5-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-4-nitroaniline;hydrochloride is Cc1ccc(CN2CCN(c3cc(N)c(C)cc3[N+](=O)[O-])CC2)cc1.Cl.
What is the InChIKey of 2-methyl-5-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-4-nitroaniline;hydrochloride?
The InChIKey is VBLODDLKOUPMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2.ClH/c1-14-3-5-16(6-4-14)13-21-7-9-22(10-8-21)18-12-17(20)15(2)11-19(18)23(24)25;/h3-6,11-12H,7-10,13,20H2,1-2H3;1H.
What are the key properties of 2-methyl-5-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-4-nitroaniline;hydrochloride?
2-methyl-5-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-4-nitroaniline;hydrochloride has a molecular weight of 376.89 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-4-nitroaniline;hydrochloride is sourced from PubChem (CID 70088079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).