2-(3-aminophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)propan-1-one

C15H22N2O2 — CID 106591398

IUPAC2-(3-aminophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)propan-1-one
SMILESCC1CN(C(=O)C(C)c2cccc(N)c2)CCCO1
InChIInChI=1S/C15H22N2O2/c1-11-10-17(7-4-8-19-11)15(18)12(2)13-5-3-6-14(16)9-13/h3,5-6,9,11-12H,4,7-8,10,16H2,1-2H3
InChIKeyCPSWYKWZTSSDSX-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.01
Rot. Bonds2

About 2-(3-aminophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)propan-1-one

2-(3-aminophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)propan-1-one (PubChem CID 106591398) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 2-(3-aminophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)propan-1-one.

Molecular Properties

Compound Name2-(3-aminophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)propan-1-one
PubChem CID106591398
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name2-(3-aminophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)propan-1-one
SMILESCC1CN(C(=O)C(C)c2cccc(N)c2)CCCO1
InChIInChI=1S/C15H22N2O2/c1-11-10-17(7-4-8-19-11)15(18)12(2)13-5-3-6-14(16)9-13/h3,5-6,9,11-12H,4,7-8,10,16H2,1-2H3
InChIKeyCPSWYKWZTSSDSX-UHFFFAOYSA-N
XLogP2.01
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)propan-1-one?
The IUPAC name of 2-(3-aminophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)propan-1-one (CID 106591398) is 2-(3-aminophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)propan-1-one.
What is the SMILES notation for 2-(3-aminophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)propan-1-one?
The canonical SMILES for 2-(3-aminophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)propan-1-one is CC1CN(C(=O)C(C)c2cccc(N)c2)CCCO1.
What is the InChIKey of 2-(3-aminophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)propan-1-one?
The InChIKey is CPSWYKWZTSSDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-11-10-17(7-4-8-19-11)15(18)12(2)13-5-3-6-14(16)9-13/h3,5-6,9,11-12H,4,7-8,10,16H2,1-2H3.
What are the key properties of 2-(3-aminophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)propan-1-one?
2-(3-aminophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)propan-1-one has a molecular weight of 262.35 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)propan-1-one is sourced from PubChem (CID 106591398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).