4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phenol

C17H19N3O3 — CID 36839446

IUPAC4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phenol
SMILESO=[N+]([O-])c1cccc(CN2CCN(c3ccc(O)cc3)CC2)c1
InChIInChI=1S/C17H19N3O3/c21-17-6-4-15(5-7-17)19-10-8-18(9-11-19)13-14-2-1-3-16(12-14)20(22)23/h1-7,12,21H,8-11,13H2
InChIKeyKEYOJGXDRCGJLI-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.62
Rot. Bonds4

About 4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phenol

4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phenol (PubChem CID 36839446) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phenol.

Molecular Properties

Compound Name4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phenol
PubChem CID36839446
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phenol
SMILESO=[N+]([O-])c1cccc(CN2CCN(c3ccc(O)cc3)CC2)c1
InChIInChI=1S/C17H19N3O3/c21-17-6-4-15(5-7-17)19-10-8-18(9-11-19)13-14-2-1-3-16(12-14)20(22)23/h1-7,12,21H,8-11,13H2
InChIKeyKEYOJGXDRCGJLI-UHFFFAOYSA-N
XLogP2.62
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.62
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

1-[(3-nitrophenyl)methyl]-4-phenylpiperazine
CID 765516
1-(3-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine
CID 782292
2-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyridazin-3-one
CID 171998649
1-(4-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 2838112
2-methyl-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 63101709
4-methyl-1-[(3-nitrophenyl)methyl]piperidin-4-ol
CID 80702376
1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126227
[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methanamine
CID 59047037
1-[(2-chlorophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 5093015
3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]phenol
CID 2838458
cyclopentyl-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 23854345
1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367131

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phenol?
The IUPAC name of 4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phenol (CID 36839446) is 4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phenol.
What is the SMILES notation for 4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phenol?
The canonical SMILES for 4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phenol is O=[N+]([O-])c1cccc(CN2CCN(c3ccc(O)cc3)CC2)c1.
What is the InChIKey of 4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phenol?
The InChIKey is KEYOJGXDRCGJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c21-17-6-4-15(5-7-17)19-10-8-18(9-11-19)13-14-2-1-3-16(12-14)20(22)23/h1-7,12,21H,8-11,13H2.
What are the key properties of 4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phenol?
4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phenol has a molecular weight of 313.36 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phenol is sourced from PubChem (CID 36839446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).