2-methyl-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propan-2-ol

C15H23N3O3 — CID 63101709

IUPAC2-methyl-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propan-2-ol
SMILESCC(C)(O)CN1CCN(Cc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H23N3O3/c1-15(2,19)12-17-8-6-16(7-9-17)11-13-4-3-5-14(10-13)18(20)21/h3-5,10,19H,6-9,11-12H2,1-2H3
InChIKeyQMHXFGLHVUUOBI-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.48
Rot. Bonds5

About 2-methyl-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propan-2-ol

2-methyl-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propan-2-ol (PubChem CID 63101709) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-methyl-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propan-2-ol
PubChem CID63101709
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name2-methyl-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propan-2-ol
SMILESCC(C)(O)CN1CCN(Cc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H23N3O3/c1-15(2,19)12-17-8-6-16(7-9-17)11-13-4-3-5-14(10-13)18(20)21/h3-5,10,19H,6-9,11-12H2,1-2H3
InChIKeyQMHXFGLHVUUOBI-UHFFFAOYSA-N
XLogP1.48
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.48
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

4-methyl-1-[(3-nitrophenyl)methyl]piperidin-4-ol
CID 80702376
1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126227
1-[(3-nitrophenyl)methyl]-4-phenylpiperazine
CID 765516
4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phenol
CID 36839446
1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367131
1-ethylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 2900147
1-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367306
1-[(2-chlorophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 5093015
1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126218
1-(3-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine
CID 782292
methyl 3-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]oxetane-3-carboxylate
CID 118429345
4-methoxy-1-[(3-nitrophenyl)methyl]-4-(trifluoromethyl)piperidine
CID 171999130

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of 2-methyl-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propan-2-ol (CID 63101709) is 2-methyl-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 2-methyl-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for 2-methyl-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propan-2-ol is CC(C)(O)CN1CCN(Cc2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 2-methyl-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propan-2-ol?
The InChIKey is QMHXFGLHVUUOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-15(2,19)12-17-8-6-16(7-9-17)11-13-4-3-5-14(10-13)18(20)21/h3-5,10,19H,6-9,11-12H2,1-2H3.
What are the key properties of 2-methyl-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propan-2-ol?
2-methyl-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propan-2-ol has a molecular weight of 293.37 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 63101709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).