[1-[(2-nitrophenyl)methyl]azepan-2-yl]methanol

C14H20N2O3 — CID 116637573

IUPAC[1-[(2-nitrophenyl)methyl]azepan-2-yl]methanol
SMILESO=[N+]([O-])c1ccccc1CN1CCCCCC1CO
InChIInChI=1S/C14H20N2O3/c17-11-13-7-2-1-5-9-15(13)10-12-6-3-4-8-14(12)16(18)19/h3-4,6,8,13,17H,1-2,5,7,9-11H2
InChIKeyAELQICKNUBKMJQ-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.33
Rot. Bonds4

About [1-[(2-nitrophenyl)methyl]azepan-2-yl]methanol

[1-[(2-nitrophenyl)methyl]azepan-2-yl]methanol (PubChem CID 116637573) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is [1-[(2-nitrophenyl)methyl]azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-[(2-nitrophenyl)methyl]azepan-2-yl]methanol
PubChem CID116637573
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name[1-[(2-nitrophenyl)methyl]azepan-2-yl]methanol
SMILESO=[N+]([O-])c1ccccc1CN1CCCCCC1CO
InChIInChI=1S/C14H20N2O3/c17-11-13-7-2-1-5-9-15(13)10-12-6-3-4-8-14(12)16(18)19/h3-4,6,8,13,17H,1-2,5,7,9-11H2
InChIKeyAELQICKNUBKMJQ-UHFFFAOYSA-N
XLogP2.33
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-nitrobenzoic acid
CID 104825911
1-[2-(hydroxymethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone
CID 43421559
methyl (2R)-1-[(2-nitrophenyl)methyl]piperidine-2-carboxylate
CID 79833556
[1-[(4-chloro-3-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116634418
[1-[(3-fluoro-4-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116634428
(2R)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 163320874
(2S)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119910425
[(2R)-1-[(2-methylphenyl)methyl]piperidin-2-yl]methanol
CID 796363
[1-[(4-chloro-3-nitrophenyl)methyl]piperidin-2-yl]methanol
CID 61406447
[1-[(4-methoxy-3-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116637425
[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]methanol
CID 3116751
1-[2-(2-hydroxyethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone
CID 60743184

Frequently Asked Questions

What is the IUPAC name of [1-[(2-nitrophenyl)methyl]azepan-2-yl]methanol?
The IUPAC name of [1-[(2-nitrophenyl)methyl]azepan-2-yl]methanol (CID 116637573) is [1-[(2-nitrophenyl)methyl]azepan-2-yl]methanol.
What is the SMILES notation for [1-[(2-nitrophenyl)methyl]azepan-2-yl]methanol?
The canonical SMILES for [1-[(2-nitrophenyl)methyl]azepan-2-yl]methanol is O=[N+]([O-])c1ccccc1CN1CCCCCC1CO.
What is the InChIKey of [1-[(2-nitrophenyl)methyl]azepan-2-yl]methanol?
The InChIKey is AELQICKNUBKMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c17-11-13-7-2-1-5-9-15(13)10-12-6-3-4-8-14(12)16(18)19/h3-4,6,8,13,17H,1-2,5,7,9-11H2.
What are the key properties of [1-[(2-nitrophenyl)methyl]azepan-2-yl]methanol?
[1-[(2-nitrophenyl)methyl]azepan-2-yl]methanol has a molecular weight of 264.32 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-nitrophenyl)methyl]azepan-2-yl]methanol is sourced from PubChem (CID 116637573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).