[1-(2-amino-4-fluoro-5-propoxyphenyl)azepan-2-yl]methanol

C16H25FN2O2 — CID 116634014

IUPAC[1-(2-amino-4-fluoro-5-propoxyphenyl)azepan-2-yl]methanol
SMILESCCCOc1cc(N2CCCCCC2CO)c(N)cc1F
InChIInChI=1S/C16H25FN2O2/c1-2-8-21-16-10-15(14(18)9-13(16)17)19-7-5-3-4-6-12(19)11-20/h9-10,12,20H,2-8,11,18H2,1H3
InChIKeyHVZACYOKLFAYDX-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.94
Rot. Bonds5

About [1-(2-amino-4-fluoro-5-propoxyphenyl)azepan-2-yl]methanol

[1-(2-amino-4-fluoro-5-propoxyphenyl)azepan-2-yl]methanol (PubChem CID 116634014) has the molecular formula C16H25FN2O2 and a molecular weight of 296.39 g/mol. Its IUPAC name is [1-(2-amino-4-fluoro-5-propoxyphenyl)azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-(2-amino-4-fluoro-5-propoxyphenyl)azepan-2-yl]methanol
PubChem CID116634014
Molecular FormulaC16H25FN2O2
Molecular Weight296.39 g/mol
Exact Mass296.19
IUPAC Name[1-(2-amino-4-fluoro-5-propoxyphenyl)azepan-2-yl]methanol
SMILESCCCOc1cc(N2CCCCCC2CO)c(N)cc1F
InChIInChI=1S/C16H25FN2O2/c1-2-8-21-16-10-15(14(18)9-13(16)17)19-7-5-3-4-6-12(19)11-20/h9-10,12,20H,2-8,11,18H2,1H3
InChIKeyHVZACYOKLFAYDX-UHFFFAOYSA-N
XLogP2.94
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2-amino-5-ethoxy-4-fluorophenyl)piperidin-2-yl]ethanol
CID 63593025
[1-(2-amino-5-bromo-4-fluorophenyl)piperidin-2-yl]methanol
CID 116735604
2-(2-ethylazepan-1-yl)-5-fluoro-4-propan-2-yloxyaniline
CID 104688790
5-fluoro-2-piperazin-1-yl-4-propoxyaniline
CID 63593326
2-(2-ethylazepan-1-yl)-4,5-difluoroaniline
CID 112751845
2-(2,4-dimethylpiperidin-1-yl)-5-fluoro-4-propoxyaniline
CID 63592284
2-[4-(2-amino-4-fluoro-5-propoxyphenyl)piperazin-1-yl]ethanol
CID 63594357
[1-(2-amino-5-fluoro-4-iodophenyl)pyrrolidin-2-yl]methanol
CID 66101661
4-(2-ethylpiperidin-1-yl)-5-fluoro-2-methoxyaniline
CID 107258766
2-(4-ethylpiperazin-1-yl)-5-fluoro-4-propoxyaniline
CID 63593438
2-[1-(2-amino-4,5-dimethoxyphenyl)piperidin-2-yl]ethanol
CID 83001586
4-(2-ethylpyrrolidin-1-yl)-5-fluoro-2-methoxyaniline
CID 107258876

Frequently Asked Questions

What is the IUPAC name of [1-(2-amino-4-fluoro-5-propoxyphenyl)azepan-2-yl]methanol?
The IUPAC name of [1-(2-amino-4-fluoro-5-propoxyphenyl)azepan-2-yl]methanol (CID 116634014) is [1-(2-amino-4-fluoro-5-propoxyphenyl)azepan-2-yl]methanol.
What is the SMILES notation for [1-(2-amino-4-fluoro-5-propoxyphenyl)azepan-2-yl]methanol?
The canonical SMILES for [1-(2-amino-4-fluoro-5-propoxyphenyl)azepan-2-yl]methanol is CCCOc1cc(N2CCCCCC2CO)c(N)cc1F.
What is the InChIKey of [1-(2-amino-4-fluoro-5-propoxyphenyl)azepan-2-yl]methanol?
The InChIKey is HVZACYOKLFAYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O2/c1-2-8-21-16-10-15(14(18)9-13(16)17)19-7-5-3-4-6-12(19)11-20/h9-10,12,20H,2-8,11,18H2,1H3.
What are the key properties of [1-(2-amino-4-fluoro-5-propoxyphenyl)azepan-2-yl]methanol?
[1-(2-amino-4-fluoro-5-propoxyphenyl)azepan-2-yl]methanol has a molecular weight of 296.39 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-amino-4-fluoro-5-propoxyphenyl)azepan-2-yl]methanol is sourced from PubChem (CID 116634014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).