1-[2-amino-5-(oxolan-3-ylamino)phenyl]ethanone

C12H16N2O2 — CID 104613018

IUPAC1-[2-amino-5-(oxolan-3-ylamino)phenyl]ethanone
SMILESCC(=O)c1cc(NC2CCOC2)ccc1N
InChIInChI=1S/C12H16N2O2/c1-8(15)11-6-9(2-3-12(11)13)14-10-4-5-16-7-10/h2-3,6,10,14H,4-5,7,13H2,1H3
InChIKeyIQYBIOKAXGXWDP-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.67
Rot. Bonds3

About 1-[2-amino-5-(oxolan-3-ylamino)phenyl]ethanone

1-[2-amino-5-(oxolan-3-ylamino)phenyl]ethanone (PubChem CID 104613018) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-[2-amino-5-(oxolan-3-ylamino)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-5-(oxolan-3-ylamino)phenyl]ethanone
PubChem CID104613018
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name1-[2-amino-5-(oxolan-3-ylamino)phenyl]ethanone
SMILESCC(=O)c1cc(NC2CCOC2)ccc1N
InChIInChI=1S/C12H16N2O2/c1-8(15)11-6-9(2-3-12(11)13)14-10-4-5-16-7-10/h2-3,6,10,14H,4-5,7,13H2,1H3
InChIKeyIQYBIOKAXGXWDP-UHFFFAOYSA-N
XLogP1.67
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-(oxolan-3-ylamino)benzamide
CID 80713796
1-[2-amino-4-(oxan-4-ylamino)phenyl]ethanone
CID 113423204
1-[2-amino-5-[(2,2-diethyloxan-4-yl)amino]phenyl]ethanone
CID 104613073
2-methyl-4-(oxolan-3-ylamino)benzoic acid
CID 81281891
2-chloro-N,N-dimethyl-5-(oxolan-3-ylamino)benzamide
CID 63335405
1-[2-amino-5-[(3,3-dimethylcyclohexyl)amino]phenyl]ethanone
CID 104613034
1-[2-amino-5-(1-cyclopentylethylamino)phenyl]ethanone
CID 104612853
N-[2-chloro-4-(oxolan-3-ylamino)phenyl]acetamide
CID 63331642
1-[2-amino-5-[(2-methylcycloheptyl)amino]phenyl]ethanone
CID 104612930
2-chloro-4-(oxolan-3-ylamino)benzoic acid
CID 80715849
methyl 2-amino-5-(cyclopropylamino)benzoate
CID 61311715
4-N-(oxan-4-yl)benzene-1,2,4-triamine
CID 106750455

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-(oxolan-3-ylamino)phenyl]ethanone?
The IUPAC name of 1-[2-amino-5-(oxolan-3-ylamino)phenyl]ethanone (CID 104613018) is 1-[2-amino-5-(oxolan-3-ylamino)phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-5-(oxolan-3-ylamino)phenyl]ethanone?
The canonical SMILES for 1-[2-amino-5-(oxolan-3-ylamino)phenyl]ethanone is CC(=O)c1cc(NC2CCOC2)ccc1N.
What is the InChIKey of 1-[2-amino-5-(oxolan-3-ylamino)phenyl]ethanone?
The InChIKey is IQYBIOKAXGXWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-8(15)11-6-9(2-3-12(11)13)14-10-4-5-16-7-10/h2-3,6,10,14H,4-5,7,13H2,1H3.
What are the key properties of 1-[2-amino-5-(oxolan-3-ylamino)phenyl]ethanone?
1-[2-amino-5-(oxolan-3-ylamino)phenyl]ethanone has a molecular weight of 220.27 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-(oxolan-3-ylamino)phenyl]ethanone is sourced from PubChem (CID 104613018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).