3-(azepan-1-yl)-5-methoxyaniline

C13H20N2O — CID 80725876

IUPAC3-(azepan-1-yl)-5-methoxyaniline
SMILESCOc1cc(N)cc(N2CCCCCC2)c1
InChIInChI=1S/C13H20N2O/c1-16-13-9-11(14)8-12(10-13)15-6-4-2-3-5-7-15/h8-10H,2-7,14H2,1H3
InChIKeyLFQBUVQCDLFJTM-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.66
Rot. Bonds2

About 3-(azepan-1-yl)-5-methoxyaniline

3-(azepan-1-yl)-5-methoxyaniline (PubChem CID 80725876) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 3-(azepan-1-yl)-5-methoxyaniline.

Molecular Properties

Compound Name3-(azepan-1-yl)-5-methoxyaniline
PubChem CID80725876
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name3-(azepan-1-yl)-5-methoxyaniline
SMILESCOc1cc(N)cc(N2CCCCCC2)c1
InChIInChI=1S/C13H20N2O/c1-16-13-9-11(14)8-12(10-13)15-6-4-2-3-5-7-15/h8-10H,2-7,14H2,1H3
InChIKeyLFQBUVQCDLFJTM-UHFFFAOYSA-N
XLogP2.66
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.66
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

3-methoxy-5-(1,4-oxazepan-4-yl)aniline
CID 80735841
3-methoxy-5-(4-phenylpiperazin-1-yl)aniline
CID 80726785
1-(3-amino-5-methoxyphenyl)-4-methylazepan-4-ol
CID 107403724
3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyaniline
CID 80731185
3-ethoxy-5-pyrrolidin-1-ylaniline
CID 80725867
1-(3-methoxy-5-methylphenyl)pyrrolidine
CID 89202554
1-(3-amino-5-methoxyphenyl)piperidine-3-carboxamide
CID 80726633
3-(4-ethyl-4-methylpiperidin-1-yl)-5-methoxyaniline
CID 80735338
3-methoxy-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline
CID 80734647
1-(4-methoxyphenyl)piperidine
CID 10130315
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-methoxyaniline
CID 107453075
1-(3-methoxyphenyl)azepane
CID 57276431

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-5-methoxyaniline?
The IUPAC name of 3-(azepan-1-yl)-5-methoxyaniline (CID 80725876) is 3-(azepan-1-yl)-5-methoxyaniline.
What is the SMILES notation for 3-(azepan-1-yl)-5-methoxyaniline?
The canonical SMILES for 3-(azepan-1-yl)-5-methoxyaniline is COc1cc(N)cc(N2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-yl)-5-methoxyaniline?
The InChIKey is LFQBUVQCDLFJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-16-13-9-11(14)8-12(10-13)15-6-4-2-3-5-7-15/h8-10H,2-7,14H2,1H3.
What are the key properties of 3-(azepan-1-yl)-5-methoxyaniline?
3-(azepan-1-yl)-5-methoxyaniline has a molecular weight of 220.32 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-5-methoxyaniline is sourced from PubChem (CID 80725876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).