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

C13H19N3O3 — CID 66710890

IUPAC(2S)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol
SMILESC[C@H](O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C13H19N3O3/c1-11(17)10-14-6-8-15(9-7-14)12-2-4-13(5-3-12)16(18)19/h2-5,11,17H,6-10H2,1H3/t11-/m0/s1
InChIKeyXDVHGVWVYDFNKP-NSHDSACASA-N
MW265.31 g/mol
LogP1.10
Rot. Bonds4

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

(2S)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol (PubChem CID 66710890) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is (2S)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol
PubChem CID66710890
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name(2S)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol
SMILESC[C@H](O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C13H19N3O3/c1-11(17)10-14-6-8-15(9-7-14)12-2-4-13(5-3-12)16(18)19/h2-5,11,17H,6-10H2,1H3/t11-/m0/s1
InChIKeyXDVHGVWVYDFNKP-NSHDSACASA-N
XLogP1.10
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

(2R)-1-[4-(2,4-dinitrophenyl)piperazin-1-yl]propan-2-ol
CID 133486152
(2S)-1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 66712296
1-(2,2-diphenylethyl)-4-(4-nitrophenyl)piperazine
CID 2845900
1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-yl)ethanol
CID 3466603
1-[4-(4-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 21388286
2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid
CID 43397285
1-butoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol;hydrochloride
CID 21228537
2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 22198584
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine
CID 28913887
N-ethyl-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 36727936
N-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 9347535

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol (CID 66710890) is (2S)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol is C[C@H](O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (2S)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol?
The InChIKey is XDVHGVWVYDFNKP-NSHDSACASA-N. The full InChI is InChI=1S/C13H19N3O3/c1-11(17)10-14-6-8-15(9-7-14)12-2-4-13(5-3-12)16(18)19/h2-5,11,17H,6-10H2,1H3/t11-/m0/s1.
What are the key properties of (2S)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol?
(2S)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol has a molecular weight of 265.31 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 66710890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).