ethane;2-[1-(4-nitrophenyl)piperidin-4-yl]propan-2-ol

C16H26N2O3 — CID 145201437

IUPACethane;2-[1-(4-nitrophenyl)piperidin-4-yl]propan-2-ol
SMILESCC.CC(C)(O)C1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H20N2O3.C2H6/c1-14(2,17)11-7-9-15(10-8-11)12-3-5-13(6-4-12)16(18)19;1-2/h3-6,11,17H,7-10H2,1-2H3;1-2H3
InChIKeyGSKWJEHDOHXBRV-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.61
Rot. Bonds3

About ethane;2-[1-(4-nitrophenyl)piperidin-4-yl]propan-2-ol

ethane;2-[1-(4-nitrophenyl)piperidin-4-yl]propan-2-ol (PubChem CID 145201437) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is ethane;2-[1-(4-nitrophenyl)piperidin-4-yl]propan-2-ol.

Molecular Properties

Compound Nameethane;2-[1-(4-nitrophenyl)piperidin-4-yl]propan-2-ol
PubChem CID145201437
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Nameethane;2-[1-(4-nitrophenyl)piperidin-4-yl]propan-2-ol
SMILESCC.CC(C)(O)C1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H20N2O3.C2H6/c1-14(2,17)11-7-9-15(10-8-11)12-3-5-13(6-4-12)16(18)19;1-2/h3-6,11,17H,7-10H2,1-2H3;1-2H3
InChIKeyGSKWJEHDOHXBRV-UHFFFAOYSA-N
XLogP3.61
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[1-[1-(4-nitrophenyl)piperidin-4-yl]azetidin-3-yl]propan-2-ol
CID 171547460
N-methyl-1-(4-nitrophenyl)piperidine-4-carboxamide
CID 47131082
2-[1-(4-bromophenyl)piperidin-4-yl]propan-2-ol
CID 71093677
1-(4-nitrophenyl)piperidin-4-amine
CID 12050747
ethane;methanol;4-(4-nitrophenyl)morpholine
CID 177318557
[2-methyl-1-[1-(4-nitrophenyl)piperidin-4-yl]propan-2-yl]carbamic acid
CID 175034758
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
2-amino-2-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 61265070
N-methyl-4-nitro-N-[[1-(4-nitrophenyl)piperidin-4-yl]methyl]aniline
CID 144902442
1-(4-nitrophenyl)-4-propylazepane
CID 163444919
1-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 63032721
[2-methyl-4-[1-(4-nitrophenyl)piperidin-4-yl]butan-2-yl] carbamate
CID 150472340

Frequently Asked Questions

What is the IUPAC name of ethane;2-[1-(4-nitrophenyl)piperidin-4-yl]propan-2-ol?
The IUPAC name of ethane;2-[1-(4-nitrophenyl)piperidin-4-yl]propan-2-ol (CID 145201437) is ethane;2-[1-(4-nitrophenyl)piperidin-4-yl]propan-2-ol.
What is the SMILES notation for ethane;2-[1-(4-nitrophenyl)piperidin-4-yl]propan-2-ol?
The canonical SMILES for ethane;2-[1-(4-nitrophenyl)piperidin-4-yl]propan-2-ol is CC.CC(C)(O)C1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of ethane;2-[1-(4-nitrophenyl)piperidin-4-yl]propan-2-ol?
The InChIKey is GSKWJEHDOHXBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3.C2H6/c1-14(2,17)11-7-9-15(10-8-11)12-3-5-13(6-4-12)16(18)19;1-2/h3-6,11,17H,7-10H2,1-2H3;1-2H3.
What are the key properties of ethane;2-[1-(4-nitrophenyl)piperidin-4-yl]propan-2-ol?
ethane;2-[1-(4-nitrophenyl)piperidin-4-yl]propan-2-ol has a molecular weight of 294.40 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[1-(4-nitrophenyl)piperidin-4-yl]propan-2-ol is sourced from PubChem (CID 145201437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).