3-methoxy-5-(1,4-oxazepan-4-yl)aniline

C12H18N2O2 — CID 80735841

IUPAC3-methoxy-5-(1,4-oxazepan-4-yl)aniline
SMILESCOc1cc(N)cc(N2CCCOCC2)c1
InChIInChI=1S/C12H18N2O2/c1-15-12-8-10(13)7-11(9-12)14-3-2-5-16-6-4-14/h7-9H,2-6,13H2,1H3
InChIKeyXAJQDNCMHVYZTI-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.50
Rot. Bonds2

About 3-methoxy-5-(1,4-oxazepan-4-yl)aniline

3-methoxy-5-(1,4-oxazepan-4-yl)aniline (PubChem CID 80735841) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-methoxy-5-(1,4-oxazepan-4-yl)aniline.

Molecular Properties

Compound Name3-methoxy-5-(1,4-oxazepan-4-yl)aniline
PubChem CID80735841
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name3-methoxy-5-(1,4-oxazepan-4-yl)aniline
SMILESCOc1cc(N)cc(N2CCCOCC2)c1
InChIInChI=1S/C12H18N2O2/c1-15-12-8-10(13)7-11(9-12)14-3-2-5-16-6-4-14/h7-9H,2-6,13H2,1H3
InChIKeyXAJQDNCMHVYZTI-UHFFFAOYSA-N
XLogP1.50
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-methoxy-5-(1,4-oxazepan-4-yl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(azepan-1-yl)-5-methoxyaniline
CID 80725876
3-methoxy-5-(4-phenylpiperazin-1-yl)aniline
CID 80726785
3-methoxy-5-(2-methylmorpholin-4-yl)aniline
CID 80726541
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-(4-ethyl-4-methylpiperidin-1-yl)-5-methoxyaniline
CID 80735338
3-amino-5-morpholin-4-ylphenol
CID 155639936
3-ethoxy-5-pyrrolidin-1-ylaniline
CID 80725867
ethyl 3-methoxy-5-morpholin-4-ylbenzoate
CID 69175826
3-methoxy-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline
CID 80734647
1-(3-amino-5-methoxyphenyl)piperidine-3-carboxamide
CID 80726633
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-methoxyaniline
CID 107453075

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-(1,4-oxazepan-4-yl)aniline?
The IUPAC name of 3-methoxy-5-(1,4-oxazepan-4-yl)aniline (CID 80735841) is 3-methoxy-5-(1,4-oxazepan-4-yl)aniline.
What is the SMILES notation for 3-methoxy-5-(1,4-oxazepan-4-yl)aniline?
The canonical SMILES for 3-methoxy-5-(1,4-oxazepan-4-yl)aniline is COc1cc(N)cc(N2CCCOCC2)c1.
What is the InChIKey of 3-methoxy-5-(1,4-oxazepan-4-yl)aniline?
The InChIKey is XAJQDNCMHVYZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-15-12-8-10(13)7-11(9-12)14-3-2-5-16-6-4-14/h7-9H,2-6,13H2,1H3.
What are the key properties of 3-methoxy-5-(1,4-oxazepan-4-yl)aniline?
3-methoxy-5-(1,4-oxazepan-4-yl)aniline has a molecular weight of 222.29 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-(1,4-oxazepan-4-yl)aniline is sourced from PubChem (CID 80735841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).