2-(azepan-1-yl)-5-fluoro-4-methoxyaniline

C13H19FN2O — CID 55215490

IUPAC2-(azepan-1-yl)-5-fluoro-4-methoxyaniline
SMILESCOc1cc(N2CCCCCC2)c(N)cc1F
InChIInChI=1S/C13H19FN2O/c1-17-13-9-12(11(15)8-10(13)14)16-6-4-2-3-5-7-16/h8-9H,2-7,15H2,1H3
InChIKeyQFQXQRSLTVDGSZ-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.80
Rot. Bonds2

About 2-(azepan-1-yl)-5-fluoro-4-methoxyaniline

2-(azepan-1-yl)-5-fluoro-4-methoxyaniline (PubChem CID 55215490) has the molecular formula C13H19FN2O and a molecular weight of 238.31 g/mol. Its IUPAC name is 2-(azepan-1-yl)-5-fluoro-4-methoxyaniline.

Molecular Properties

Compound Name2-(azepan-1-yl)-5-fluoro-4-methoxyaniline
PubChem CID55215490
Molecular FormulaC13H19FN2O
Molecular Weight238.31 g/mol
Exact Mass238.15
IUPAC Name2-(azepan-1-yl)-5-fluoro-4-methoxyaniline
SMILESCOc1cc(N2CCCCCC2)c(N)cc1F
InChIInChI=1S/C13H19FN2O/c1-17-13-9-12(11(15)8-10(13)14)16-6-4-2-3-5-7-16/h8-9H,2-7,15H2,1H3
InChIKeyQFQXQRSLTVDGSZ-UHFFFAOYSA-N
XLogP2.80
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,5-dimethoxy-2-piperidin-1-ylaniline
CID 616846
5-fluoro-4-methoxy-2-(1,4-oxazepan-4-yl)aniline
CID 63598726
5-fluoro-4-methoxy-2-piperazin-1-ylaniline
CID 63597500
1-(2-amino-4-fluoro-5-methoxyphenyl)-4-methylpiperidin-4-ol
CID 81097828
1-[4-(2-amino-4-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone
CID 55215680
1-(2-amino-4-fluoro-5-methoxyphenyl)piperidine-4-carboxamide
CID 55215681
4,5-difluoro-2-pyrrolidin-1-ylaniline
CID 130536593
2-(azepan-1-yl)-5-fluoro-4-methylaniline
CID 103589726
2-(3,5-dimethylpiperidin-1-yl)-5-fluoro-4-methoxyaniline
CID 63597631
1-(2-amino-4-fluoro-5-methoxyphenyl)pyrrolidine-2-carboxamide
CID 55215875
5-fluoro-4-methoxy-2-(3-methoxy-4-methylpiperidin-1-yl)aniline
CID 102955599
N-[[1-(2-amino-4-fluoro-5-methoxyphenyl)piperidin-4-yl]methyl]acetamide
CID 102735902

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-5-fluoro-4-methoxyaniline?
The IUPAC name of 2-(azepan-1-yl)-5-fluoro-4-methoxyaniline (CID 55215490) is 2-(azepan-1-yl)-5-fluoro-4-methoxyaniline.
What is the SMILES notation for 2-(azepan-1-yl)-5-fluoro-4-methoxyaniline?
The canonical SMILES for 2-(azepan-1-yl)-5-fluoro-4-methoxyaniline is COc1cc(N2CCCCCC2)c(N)cc1F.
What is the InChIKey of 2-(azepan-1-yl)-5-fluoro-4-methoxyaniline?
The InChIKey is QFQXQRSLTVDGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O/c1-17-13-9-12(11(15)8-10(13)14)16-6-4-2-3-5-7-16/h8-9H,2-7,15H2,1H3.
What are the key properties of 2-(azepan-1-yl)-5-fluoro-4-methoxyaniline?
2-(azepan-1-yl)-5-fluoro-4-methoxyaniline has a molecular weight of 238.31 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-5-fluoro-4-methoxyaniline is sourced from PubChem (CID 55215490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).