[1-[(4-methoxy-3-nitrophenyl)methyl]azepan-2-yl]methanol

C15H22N2O4 — CID 116637425

IUPAC[1-[(4-methoxy-3-nitrophenyl)methyl]azepan-2-yl]methanol
SMILESCOc1ccc(CN2CCCCCC2CO)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O4/c1-21-15-7-6-12(9-14(15)17(19)20)10-16-8-4-2-3-5-13(16)11-18/h6-7,9,13,18H,2-5,8,10-11H2,1H3
InChIKeyNFWLFFYQWDWEBE-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.34
Rot. Bonds5

About [1-[(4-methoxy-3-nitrophenyl)methyl]azepan-2-yl]methanol

[1-[(4-methoxy-3-nitrophenyl)methyl]azepan-2-yl]methanol (PubChem CID 116637425) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is [1-[(4-methoxy-3-nitrophenyl)methyl]azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-[(4-methoxy-3-nitrophenyl)methyl]azepan-2-yl]methanol
PubChem CID116637425
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name[1-[(4-methoxy-3-nitrophenyl)methyl]azepan-2-yl]methanol
SMILESCOc1ccc(CN2CCCCCC2CO)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O4/c1-21-15-7-6-12(9-14(15)17(19)20)10-16-8-4-2-3-5-13(16)11-18/h6-7,9,13,18H,2-5,8,10-11H2,1H3
InChIKeyNFWLFFYQWDWEBE-UHFFFAOYSA-N
XLogP2.34
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 62466930
[1-[(4-chloro-3-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116634418
[1-[(4-chloro-3-nitrophenyl)methyl]piperidin-2-yl]methanol
CID 61406447
[1-[[4-(methylamino)-3-nitrophenyl]methyl]piperidin-2-yl]methanol
CID 62208427
[1-[(3-fluoro-4-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116634428
5-[[2-(hydroxymethyl)azepan-1-yl]methyl]-2-methoxybenzonitrile
CID 116634766
3-amino-N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120581326
[1-[[4-(ethylamino)-3-nitrophenyl]methyl]piperidin-2-yl]methanol
CID 62208428
[1-[[3-(aminomethyl)-4-methoxyphenyl]methyl]azepan-2-yl]methanol
CID 116634306
[(2R)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 40542884
[1-[(4-fluoro-3-methoxyphenyl)methyl]azepan-2-yl]methanol
CID 74233978
[1-[(4-amino-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanol
CID 62207713

Frequently Asked Questions

What is the IUPAC name of [1-[(4-methoxy-3-nitrophenyl)methyl]azepan-2-yl]methanol?
The IUPAC name of [1-[(4-methoxy-3-nitrophenyl)methyl]azepan-2-yl]methanol (CID 116637425) is [1-[(4-methoxy-3-nitrophenyl)methyl]azepan-2-yl]methanol.
What is the SMILES notation for [1-[(4-methoxy-3-nitrophenyl)methyl]azepan-2-yl]methanol?
The canonical SMILES for [1-[(4-methoxy-3-nitrophenyl)methyl]azepan-2-yl]methanol is COc1ccc(CN2CCCCCC2CO)cc1[N+](=O)[O-].
What is the InChIKey of [1-[(4-methoxy-3-nitrophenyl)methyl]azepan-2-yl]methanol?
The InChIKey is NFWLFFYQWDWEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-21-15-7-6-12(9-14(15)17(19)20)10-16-8-4-2-3-5-13(16)11-18/h6-7,9,13,18H,2-5,8,10-11H2,1H3.
What are the key properties of [1-[(4-methoxy-3-nitrophenyl)methyl]azepan-2-yl]methanol?
[1-[(4-methoxy-3-nitrophenyl)methyl]azepan-2-yl]methanol has a molecular weight of 294.35 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-methoxy-3-nitrophenyl)methyl]azepan-2-yl]methanol is sourced from PubChem (CID 116637425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).