1-[2-amino-5-(1,4-oxazepan-4-yl)phenyl]ethanone

C13H18N2O2 — CID 113433024

IUPAC1-[2-amino-5-(1,4-oxazepan-4-yl)phenyl]ethanone
SMILESCC(=O)c1cc(N2CCCOCC2)ccc1N
InChIInChI=1S/C13H18N2O2/c1-10(16)12-9-11(3-4-13(12)14)15-5-2-7-17-8-6-15/h3-4,9H,2,5-8,14H2,1H3
InChIKeyFDPMUFFPRDWFQT-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.70
Rot. Bonds2

About 1-[2-amino-5-(1,4-oxazepan-4-yl)phenyl]ethanone

1-[2-amino-5-(1,4-oxazepan-4-yl)phenyl]ethanone (PubChem CID 113433024) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-[2-amino-5-(1,4-oxazepan-4-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-5-(1,4-oxazepan-4-yl)phenyl]ethanone
PubChem CID113433024
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name1-[2-amino-5-(1,4-oxazepan-4-yl)phenyl]ethanone
SMILESCC(=O)c1cc(N2CCCOCC2)ccc1N
InChIInChI=1S/C13H18N2O2/c1-10(16)12-9-11(3-4-13(12)14)15-5-2-7-17-8-6-15/h3-4,9H,2,5-8,14H2,1H3
InChIKeyFDPMUFFPRDWFQT-UHFFFAOYSA-N
XLogP1.70
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-4-morpholin-4-ylphenyl)ethanone;dihydrochloride
CID 70180295
1-[2-amino-5-(1,2-oxazolidin-2-yl)phenyl]ethanone
CID 104613094
1-(2-amino-5-piperazin-1-ylphenyl)ethanone
CID 104612700
4-(3-acetyl-4-aminophenyl)morpholin-3-one
CID 53417687
2-bromo-4-(1,4-oxazepan-4-yl)benzoic acid
CID 107282034
1-[2-amino-5-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanone
CID 104612778
1-[2-amino-5-(2,2-dimethylpyrrolidin-1-yl)phenyl]ethanone
CID 113433026
2-amino-5-(azepan-1-yl)benzamide
CID 61313055
2-amino-N,N-dimethyl-4-morpholin-4-ylbenzamide
CID 58805152
1-[2-amino-5-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]ethanone
CID 104612490
4-morpholin-4-ylbenzene-1,2-diamine;sulfuric acid
CID 70192799
4-(3-acetyl-4-aminophenyl)piperazine-2,6-dione
CID 113433052

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-(1,4-oxazepan-4-yl)phenyl]ethanone?
The IUPAC name of 1-[2-amino-5-(1,4-oxazepan-4-yl)phenyl]ethanone (CID 113433024) is 1-[2-amino-5-(1,4-oxazepan-4-yl)phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-5-(1,4-oxazepan-4-yl)phenyl]ethanone?
The canonical SMILES for 1-[2-amino-5-(1,4-oxazepan-4-yl)phenyl]ethanone is CC(=O)c1cc(N2CCCOCC2)ccc1N.
What is the InChIKey of 1-[2-amino-5-(1,4-oxazepan-4-yl)phenyl]ethanone?
The InChIKey is FDPMUFFPRDWFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-10(16)12-9-11(3-4-13(12)14)15-5-2-7-17-8-6-15/h3-4,9H,2,5-8,14H2,1H3.
What are the key properties of 1-[2-amino-5-(1,4-oxazepan-4-yl)phenyl]ethanone?
1-[2-amino-5-(1,4-oxazepan-4-yl)phenyl]ethanone has a molecular weight of 234.30 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-(1,4-oxazepan-4-yl)phenyl]ethanone is sourced from PubChem (CID 113433024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).