N-[(3-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline;hydrochloride

C17H20Cl2N4O2 — CID 67147376

IUPACN-[(3-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(N2CCNCC2)cc1NCc1cccc(Cl)c1
InChIInChI=1S/C17H19ClN4O2.ClH/c18-14-3-1-2-13(10-14)12-20-16-11-15(4-5-17(16)22(23)24)21-8-6-19-7-9-21;/h1-5,10-11,19-20H,6-9,12H2;1H
InChIKeySCTVFRCXWNWBEN-UHFFFAOYSA-N
MW383.28 g/mol
LogP3.69
Rot. Bonds5

About N-[(3-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline;hydrochloride

N-[(3-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline;hydrochloride (PubChem CID 67147376) has the molecular formula C17H20Cl2N4O2 and a molecular weight of 383.28 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline;hydrochloride.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline;hydrochloride
PubChem CID67147376
Molecular FormulaC17H20Cl2N4O2
Molecular Weight383.28 g/mol
Exact Mass382.10
IUPAC NameN-[(3-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(N2CCNCC2)cc1NCc1cccc(Cl)c1
InChIInChI=1S/C17H19ClN4O2.ClH/c18-14-3-1-2-13(10-14)12-20-16-11-15(4-5-17(16)22(23)24)21-8-6-19-7-9-21;/h1-5,10-11,19-20H,6-9,12H2;1H
InChIKeySCTVFRCXWNWBEN-UHFFFAOYSA-N
XLogP3.69
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.28
LogP ≤ 53.69
H-Bond Donors ≤ 52
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

N-[(4-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline
CID 2870667
N-[(3-chlorophenyl)methyl]-4-piperazin-1-ylaniline
CID 162658647
N-[(3-chlorophenyl)methyl]-5-fluoro-2-nitroaniline
CID 58707301
N-[(4-chlorophenyl)methyl]-5-morpholin-4-yl-2-nitroaniline
CID 2870795
4-chloro-N-[(3-chlorophenyl)methyl]-2-nitroaniline
CID 43218103
1-(4-chloro-3-nitrophenyl)piperazine
CID 4738747
3-[(5-chloro-2-nitroanilino)methyl]benzonitrile
CID 43686029
5-[4-(benzenesulfonyl)piperazin-1-yl]-N-benzyl-2-nitroaniline
CID 2904921
2-nitro-N-[[(2S)-oxolan-2-yl]methyl]-5-piperazin-1-ylaniline
CID 7111564
N-[2-(1-adamantyl)ethyl]-2-nitro-5-piperazin-1-ylaniline
CID 68758984
N-benzyl-5-(4-butylpiperazin-1-yl)-2-nitroaniline
CID 11660675
N-benzyl-5-[(3R)-3-methylpiperazin-4-ium-1-yl]-2-nitroaniline
CID 7069040

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline;hydrochloride?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline;hydrochloride (CID 67147376) is N-[(3-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline;hydrochloride.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline;hydrochloride?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline;hydrochloride is Cl.O=[N+]([O-])c1ccc(N2CCNCC2)cc1NCc1cccc(Cl)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline;hydrochloride?
The InChIKey is SCTVFRCXWNWBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O2.ClH/c18-14-3-1-2-13(10-14)12-20-16-11-15(4-5-17(16)22(23)24)21-8-6-19-7-9-21;/h1-5,10-11,19-20H,6-9,12H2;1H.
What are the key properties of N-[(3-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline;hydrochloride?
N-[(3-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline;hydrochloride has a molecular weight of 383.28 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline;hydrochloride is sourced from PubChem (CID 67147376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).