4-[(3-aminophenyl)methyl]oxolan-2-one

C11H13NO2 — CID 174980378

IUPAC4-[(3-aminophenyl)methyl]oxolan-2-one
SMILESNc1cccc(CC2COC(=O)C2)c1
InChIInChI=1S/C11H13NO2/c12-10-3-1-2-8(5-10)4-9-6-11(13)14-7-9/h1-3,5,9H,4,6-7,12H2
InChIKeyDHYUMYVSPSZAKD-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.37
Rot. Bonds2

About 4-[(3-aminophenyl)methyl]oxolan-2-one

4-[(3-aminophenyl)methyl]oxolan-2-one (PubChem CID 174980378) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 4-[(3-aminophenyl)methyl]oxolan-2-one.

Molecular Properties

Compound Name4-[(3-aminophenyl)methyl]oxolan-2-one
PubChem CID174980378
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name4-[(3-aminophenyl)methyl]oxolan-2-one
SMILESNc1cccc(CC2COC(=O)C2)c1
InChIInChI=1S/C11H13NO2/c12-10-3-1-2-8(5-10)4-9-6-11(13)14-7-9/h1-3,5,9H,4,6-7,12H2
InChIKeyDHYUMYVSPSZAKD-UHFFFAOYSA-N
XLogP1.37
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.37
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

(4R)-4-[(3,4-dimethylphenyl)methyl]oxolan-2-one
CID 156831064
4-[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one
CID 158061300
(4R)-4-[(4-hydroxy-3-phenylmethoxyphenyl)methyl]oxolan-2-one
CID 71574868
4-[(3-ethoxy-4-methoxyphenyl)methyl]oxolan-2-one
CID 78118083
5-[(3-aminophenyl)methyl]-1,3-thiazolidin-4-one
CID 57182954
(4R)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one
CID 10966911
tert-butyl 3-[(3-aminophenyl)methyl]pyrrolidine-1-carboxylate
CID 45074451
(4S)-4-[3-oxo-3-[6-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]propyl]oxolan-2-one
CID 165035056
3-[[3-[(2R)-oxan-2-yl]oxycyclobutyl]methyl]aniline
CID 163957805
3-(methylsulfinylmethyl)aniline
CID 54593710
ethane;methyl 2-[4-[(3-aminophenyl)methyl]piperidin-1-yl]acetate
CID 144936692
1-(3-aminophenyl)-N-methyl-N-(oxolan-3-yl)methanesulfonamide
CID 82741380

Frequently Asked Questions

What is the IUPAC name of 4-[(3-aminophenyl)methyl]oxolan-2-one?
The IUPAC name of 4-[(3-aminophenyl)methyl]oxolan-2-one (CID 174980378) is 4-[(3-aminophenyl)methyl]oxolan-2-one.
What is the SMILES notation for 4-[(3-aminophenyl)methyl]oxolan-2-one?
The canonical SMILES for 4-[(3-aminophenyl)methyl]oxolan-2-one is Nc1cccc(CC2COC(=O)C2)c1.
What is the InChIKey of 4-[(3-aminophenyl)methyl]oxolan-2-one?
The InChIKey is DHYUMYVSPSZAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c12-10-3-1-2-8(5-10)4-9-6-11(13)14-7-9/h1-3,5,9H,4,6-7,12H2.
What are the key properties of 4-[(3-aminophenyl)methyl]oxolan-2-one?
4-[(3-aminophenyl)methyl]oxolan-2-one has a molecular weight of 191.23 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-aminophenyl)methyl]oxolan-2-one is sourced from PubChem (CID 174980378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).