(1R)-1-[4-(4-methylazepan-1-yl)-3-nitrophenyl]ethanol

C15H22N2O3 — CID 78946719

IUPAC(1R)-1-[4-(4-methylazepan-1-yl)-3-nitrophenyl]ethanol
SMILESCC1CCCN(c2ccc([C@@H](C)O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H22N2O3/c1-11-4-3-8-16(9-7-11)14-6-5-13(12(2)18)10-15(14)17(19)20/h5-6,10-12,18H,3-4,7-9H2,1-2H3/t11?,12-/m1/s1
InChIKeyOCTUBIULETYTJO-PIJUOVFKSA-N
MW278.35 g/mol
LogP3.27
Rot. Bonds3

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

(1R)-1-[4-(4-methylazepan-1-yl)-3-nitrophenyl]ethanol (PubChem CID 78946719) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (1R)-1-[4-(4-methylazepan-1-yl)-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[4-(4-methylazepan-1-yl)-3-nitrophenyl]ethanol
PubChem CID78946719
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(1R)-1-[4-(4-methylazepan-1-yl)-3-nitrophenyl]ethanol
SMILESCC1CCCN(c2ccc([C@@H](C)O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H22N2O3/c1-11-4-3-8-16(9-7-11)14-6-5-13(12(2)18)10-15(14)17(19)20/h5-6,10-12,18H,3-4,7-9H2,1-2H3/t11?,12-/m1/s1
InChIKeyOCTUBIULETYTJO-PIJUOVFKSA-N
XLogP3.27
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.27
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'}

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Related Compounds

1-[4-(azepan-1-yl)-3-nitrophenyl]ethanol
CID 43505916
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-[(1S)-1-hydroxyethyl]-2-nitrophenyl]-4-methylpiperidin-3-ol
CID 102959789
1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-4-methylpiperidin-3-ol
CID 102959765
4-(4-methylazepan-1-yl)-3-nitrobenzoic acid
CID 63624097
1-[4-(1-hydroxyethyl)-2-nitrophenyl]piperidine-3-carboxamide
CID 43505870
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
(1R)-1-[3-fluoro-4-(4-methylazepan-1-yl)phenyl]ethanol
CID 78946729
(1R)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]ethanol
CID 63371043
(1S)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]ethanol
CID 78939765

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-(4-methylazepan-1-yl)-3-nitrophenyl]ethanol?
The IUPAC name of (1R)-1-[4-(4-methylazepan-1-yl)-3-nitrophenyl]ethanol (CID 78946719) is (1R)-1-[4-(4-methylazepan-1-yl)-3-nitrophenyl]ethanol.
What is the SMILES notation for (1R)-1-[4-(4-methylazepan-1-yl)-3-nitrophenyl]ethanol?
The canonical SMILES for (1R)-1-[4-(4-methylazepan-1-yl)-3-nitrophenyl]ethanol is CC1CCCN(c2ccc([C@@H](C)O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of (1R)-1-[4-(4-methylazepan-1-yl)-3-nitrophenyl]ethanol?
The InChIKey is OCTUBIULETYTJO-PIJUOVFKSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11-4-3-8-16(9-7-11)14-6-5-13(12(2)18)10-15(14)17(19)20/h5-6,10-12,18H,3-4,7-9H2,1-2H3/t11?,12-/m1/s1.
What are the key properties of (1R)-1-[4-(4-methylazepan-1-yl)-3-nitrophenyl]ethanol?
(1R)-1-[4-(4-methylazepan-1-yl)-3-nitrophenyl]ethanol has a molecular weight of 278.35 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-(4-methylazepan-1-yl)-3-nitrophenyl]ethanol is sourced from PubChem (CID 78946719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).