[2-(4-butan-2-ylpiperazin-1-yl)-5-nitrophenyl]methanol

C15H23N3O3 — CID 62774427

IUPAC[2-(4-butan-2-ylpiperazin-1-yl)-5-nitrophenyl]methanol
SMILESCCC(C)N1CCN(c2ccc([N+](=O)[O-])cc2CO)CC1
InChIInChI=1S/C15H23N3O3/c1-3-12(2)16-6-8-17(9-7-16)15-5-4-14(18(20)21)10-13(15)11-19/h4-5,10,12,19H,3,6-9,11H2,1-2H3
InChIKeyYYYMHICSENVDRR-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.01
Rot. Bonds5

About [2-(4-butan-2-ylpiperazin-1-yl)-5-nitrophenyl]methanol

[2-(4-butan-2-ylpiperazin-1-yl)-5-nitrophenyl]methanol (PubChem CID 62774427) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is [2-(4-butan-2-ylpiperazin-1-yl)-5-nitrophenyl]methanol.

Molecular Properties

Compound Name[2-(4-butan-2-ylpiperazin-1-yl)-5-nitrophenyl]methanol
PubChem CID62774427
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name[2-(4-butan-2-ylpiperazin-1-yl)-5-nitrophenyl]methanol
SMILESCCC(C)N1CCN(c2ccc([N+](=O)[O-])cc2CO)CC1
InChIInChI=1S/C15H23N3O3/c1-3-12(2)16-6-8-17(9-7-16)15-5-4-14(18(20)21)10-13(15)11-19/h4-5,10,12,19H,3,6-9,11H2,1-2H3
InChIKeyYYYMHICSENVDRR-UHFFFAOYSA-N
XLogP2.01
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 ≤ 52.01
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

[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanol
CID 28963351
[2-[4-(dimethylamino)piperidin-1-yl]-5-nitrophenyl]methanol
CID 43586230
[2-(3,4-dimethylpyrrolidin-1-yl)-5-nitrophenyl]methanol
CID 79189014
[5-nitro-2-(2,2,6,6-tetramethylmorpholin-4-yl)phenyl]methanol
CID 102744682
2-[1-[2-(hydroxymethyl)-4-nitrophenyl]piperidin-4-yl]oxyethanol
CID 82016720
1-(2-fluoro-4-nitrophenyl)-4-[(2R)-1-methoxypropan-2-yl]piperazine
CID 95152202
5-nitro-2-(4-propan-2-ylpiperazin-1-yl)aniline
CID 55080250
tert-butyl 4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate
CID 118164424
[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-nitrophenyl]methanol
CID 79918815
2-(5-nitro-2-pyrrolidin-1-ylphenyl)acetic acid
CID 70552620
5-bromo-2-(4-butan-2-ylpiperazin-1-yl)benzonitrile
CID 114890643
2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]butanenitrile
CID 63344065

Frequently Asked Questions

What is the IUPAC name of [2-(4-butan-2-ylpiperazin-1-yl)-5-nitrophenyl]methanol?
The IUPAC name of [2-(4-butan-2-ylpiperazin-1-yl)-5-nitrophenyl]methanol (CID 62774427) is [2-(4-butan-2-ylpiperazin-1-yl)-5-nitrophenyl]methanol.
What is the SMILES notation for [2-(4-butan-2-ylpiperazin-1-yl)-5-nitrophenyl]methanol?
The canonical SMILES for [2-(4-butan-2-ylpiperazin-1-yl)-5-nitrophenyl]methanol is CCC(C)N1CCN(c2ccc([N+](=O)[O-])cc2CO)CC1.
What is the InChIKey of [2-(4-butan-2-ylpiperazin-1-yl)-5-nitrophenyl]methanol?
The InChIKey is YYYMHICSENVDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-3-12(2)16-6-8-17(9-7-16)15-5-4-14(18(20)21)10-13(15)11-19/h4-5,10,12,19H,3,6-9,11H2,1-2H3.
What are the key properties of [2-(4-butan-2-ylpiperazin-1-yl)-5-nitrophenyl]methanol?
[2-(4-butan-2-ylpiperazin-1-yl)-5-nitrophenyl]methanol has a molecular weight of 293.37 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butan-2-ylpiperazin-1-yl)-5-nitrophenyl]methanol is sourced from PubChem (CID 62774427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).