1-[4-[4-(dimethylamino)piperidin-1-yl]-3-nitrophenyl]ethanol

C15H23N3O3 — CID 43586220

IUPAC1-[4-[4-(dimethylamino)piperidin-1-yl]-3-nitrophenyl]ethanol
SMILESCC(O)c1ccc(N2CCC(N(C)C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O3/c1-11(19)12-4-5-14(15(10-12)18(20)21)17-8-6-13(7-9-17)16(2)3/h4-5,10-11,13,19H,6-9H2,1-3H3
InChIKeyVHGCJUCPVNJMPM-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.18
Rot. Bonds4

About 1-[4-[4-(dimethylamino)piperidin-1-yl]-3-nitrophenyl]ethanol

1-[4-[4-(dimethylamino)piperidin-1-yl]-3-nitrophenyl]ethanol (PubChem CID 43586220) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 1-[4-[4-(dimethylamino)piperidin-1-yl]-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name1-[4-[4-(dimethylamino)piperidin-1-yl]-3-nitrophenyl]ethanol
PubChem CID43586220
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name1-[4-[4-(dimethylamino)piperidin-1-yl]-3-nitrophenyl]ethanol
SMILESCC(O)c1ccc(N2CCC(N(C)C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O3/c1-11(19)12-4-5-14(15(10-12)18(20)21)17-8-6-13(7-9-17)16(2)3/h4-5,10-11,13,19H,6-9H2,1-3H3
InChIKeyVHGCJUCPVNJMPM-UHFFFAOYSA-N
XLogP2.18
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', '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

1-[1-[4-[(1S)-1-hydroxyethyl]-2-nitrophenyl]piperidin-4-yl]ethanol
CID 106836482
(1R)-1-[4-(4-methylazepan-1-yl)-3-nitrophenyl]ethanol
CID 78946719
1-[4-(azepan-1-yl)-3-nitrophenyl]ethanol
CID 43505916
1-[4-(4,4-dimethylpiperidin-1-yl)-3-nitrophenyl]ethanol
CID 62930557
1-[1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]pyrrolidin-3-yl]ethanol
CID 103942845
1-[4-[(1S)-1-hydroxyethyl]-2-nitrophenyl]-4-methylpiperidin-3-ol
CID 102959789
1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-4-methylpiperidin-3-ol
CID 102959765
N,N-dimethyl-1-(4-methyl-2-nitrophenyl)piperidin-4-amine
CID 134485466
(1S)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]ethanol
CID 78939765
(1R)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]ethanol
CID 63371043
(1R)-1-[4-(3-methoxy-4-methylpiperidin-1-yl)-3-nitrophenyl]ethanol
CID 102959901
1-[3-bromo-4-[4-(dimethylamino)piperidin-1-yl]phenyl]ethanol
CID 55130530

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(dimethylamino)piperidin-1-yl]-3-nitrophenyl]ethanol?
The IUPAC name of 1-[4-[4-(dimethylamino)piperidin-1-yl]-3-nitrophenyl]ethanol (CID 43586220) is 1-[4-[4-(dimethylamino)piperidin-1-yl]-3-nitrophenyl]ethanol.
What is the SMILES notation for 1-[4-[4-(dimethylamino)piperidin-1-yl]-3-nitrophenyl]ethanol?
The canonical SMILES for 1-[4-[4-(dimethylamino)piperidin-1-yl]-3-nitrophenyl]ethanol is CC(O)c1ccc(N2CCC(N(C)C)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[4-(dimethylamino)piperidin-1-yl]-3-nitrophenyl]ethanol?
The InChIKey is VHGCJUCPVNJMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-11(19)12-4-5-14(15(10-12)18(20)21)17-8-6-13(7-9-17)16(2)3/h4-5,10-11,13,19H,6-9H2,1-3H3.
What are the key properties of 1-[4-[4-(dimethylamino)piperidin-1-yl]-3-nitrophenyl]ethanol?
1-[4-[4-(dimethylamino)piperidin-1-yl]-3-nitrophenyl]ethanol has a molecular weight of 293.37 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(dimethylamino)piperidin-1-yl]-3-nitrophenyl]ethanol is sourced from PubChem (CID 43586220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).