1-[4-(azepan-1-yl)-3-nitrophenyl]ethanol

C14H20N2O3 — CID 43505916

IUPAC1-[4-(azepan-1-yl)-3-nitrophenyl]ethanol
SMILESCC(O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O3/c1-11(17)12-6-7-13(14(10-12)16(18)19)15-8-4-2-3-5-9-15/h6-7,10-11,17H,2-5,8-9H2,1H3
InChIKeyYOCCWWWGSQOVSJ-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.03
Rot. Bonds3

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

1-[4-(azepan-1-yl)-3-nitrophenyl]ethanol (PubChem CID 43505916) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-3-nitrophenyl]ethanol
PubChem CID43505916
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name1-[4-(azepan-1-yl)-3-nitrophenyl]ethanol
SMILESCC(O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O3/c1-11(17)12-6-7-13(14(10-12)16(18)19)15-8-4-2-3-5-9-15/h6-7,10-11,17H,2-5,8-9H2,1H3
InChIKeyYOCCWWWGSQOVSJ-UHFFFAOYSA-N
XLogP3.03
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze 1-[4-(azepan-1-yl)-3-nitrophenyl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-1-[4-(4-methylazepan-1-yl)-3-nitrophenyl]ethanol
CID 78946719
1-[4-(4,4-dimethylpiperidin-1-yl)-3-nitrophenyl]ethanol
CID 62930557
(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
1-[1-[4-[(1S)-1-hydroxyethyl]-2-nitrophenyl]piperidin-4-yl]ethanol
CID 106836482
1-[4-[4-(dimethylamino)piperidin-1-yl]-3-nitrophenyl]ethanol
CID 43586220
1-[4-(1-hydroxyethyl)-2-nitrophenyl]piperidine-3-carboxamide
CID 43505870
4-[4-(1-hydroxyethyl)-2-nitrophenyl]-1-methyl-1,4-diazepan-2-one
CID 102889540
4-[4-(1-hydroxyethyl)-2-nitrophenyl]-1,4-diazepan-2-one
CID 65366378
(2R)-2-amino-2-(3-nitro-4-piperidin-1-ylphenyl)ethanol
CID 66515936
1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-1,4-diazepan-5-one
CID 63371876
(2S)-2-amino-2-(3-nitro-4-piperidin-1-ylphenyl)acetic acid
CID 66513246

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-3-nitrophenyl]ethanol?
The IUPAC name of 1-[4-(azepan-1-yl)-3-nitrophenyl]ethanol (CID 43505916) is 1-[4-(azepan-1-yl)-3-nitrophenyl]ethanol.
What is the SMILES notation for 1-[4-(azepan-1-yl)-3-nitrophenyl]ethanol?
The canonical SMILES for 1-[4-(azepan-1-yl)-3-nitrophenyl]ethanol is CC(O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-(azepan-1-yl)-3-nitrophenyl]ethanol?
The InChIKey is YOCCWWWGSQOVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-11(17)12-6-7-13(14(10-12)16(18)19)15-8-4-2-3-5-9-15/h6-7,10-11,17H,2-5,8-9H2,1H3.
What are the key properties of 1-[4-(azepan-1-yl)-3-nitrophenyl]ethanol?
1-[4-(azepan-1-yl)-3-nitrophenyl]ethanol has a molecular weight of 264.32 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-yl)-3-nitrophenyl]ethanol is sourced from PubChem (CID 43505916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).